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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:36:34 UTC

Update Date

2022-03-07 02:54:56 UTC

HMDB ID

HMDB0036468

Secondary Accession Numbers

HMDB36468

Metabolite Identification

Common Name

1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene

Description

1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom. Based on a literature review very few articles have been published on 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0036468
     RDKit          3D
1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.7146    3.5042    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.2821   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    1.9444   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    0.7680   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -0.2875    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -0.0026    1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -0.1475   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -1.6695   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631   -2.2750   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -1.5608    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -1.6715   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   -3.0870   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -0.9036   -1.9648 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -0.5409   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    0.7524    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    1.5647   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    3.1982    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    4.2904    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    3.9167    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537    2.5437    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    1.1958   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    0.2343   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    0.9720    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    0.0515    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -0.7573    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -0.9360    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -0.3624   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    0.8551   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837   -2.3545   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -3.3192   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -2.0363    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922   -0.5300    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077   -3.7120   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -3.0367   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -3.4447    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -0.8183   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    0.6907    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654    1.3299    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.9865   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    2.3726   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 14 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
M  END


  Mrv0541 05061309092D          

 16 17  0  0  0  0            999 V2000
    2.8684    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309   -0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309    2.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    1.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    2.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    1.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    0.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    0.7538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
  9 14  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036468

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C1=C\CC(C)(C)\C=C/CC2(C)SC2CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24S/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8-

> <INCHI_KEY>
RNAZTWUZAUOIKC-QZFXXANLSA-N

> <FORMULA>
C15H24S

> <MOLECULAR_WEIGHT>
236.416

> <EXACT_MASS>
236.159871458

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.50413123708112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z,7Z)-1,5,5,8-tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
4.4796841113333326

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
76.5112

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,7Z)-1,5,5,8-tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036468
     RDKit          3D
1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.7146    3.5042    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.2821   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    1.9444   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    0.7680   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -0.2875    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -0.0026    1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -0.1475   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -1.6695   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631   -2.2750   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -1.5608    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -1.6715   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   -3.0870   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -0.9036   -1.9648 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -0.5409   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    0.7524    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    1.5647   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    3.1982    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    4.2904    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    3.9167    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537    2.5437    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    1.1958   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    0.2343   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    0.9720    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    0.0515    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -0.7573    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -0.9360    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -0.3624   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    0.8551   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837   -2.3545   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -3.3192   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -2.0363    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922   -0.5300    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077   -3.7120   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -3.0367   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -3.4447    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -0.8183   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    0.6907    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654    1.3299    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.9865   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    2.3726   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 14 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.354   5.408   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.534  -0.916   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.534   1.063   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.048  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.044  -1.260   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.044   4.075   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.139   2.653   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.354   2.741   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.584  -1.260   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.139   0.161   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.584   1.407   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.584   4.075   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.675   2.177   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.354   0.074   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.675   0.637   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      -0.659   1.407   0.000  0.00  0.00           S+0
CONECT    1   12                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5    9   10                                                       
CONECT    6    7   12                                                       
CONECT    7    6   13                                                       
CONECT    8   11   12                                                       
CONECT    9    5   14                                                       
CONECT   10    5   15                                                       
CONECT   11    8   14                                                       
CONECT   12    1    6    8                                                  
CONECT   13    7   15   16                                                  
CONECT   14    2    3    9   11                                             
CONECT   15    4   10   13   16                                             
CONECT   16   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0036468
HETATM    1  C1  UNL     1       0.715   3.504   0.724  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.362   2.282  -0.056  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.919   1.944  -0.090  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.368   0.768  -0.824  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.058  -0.288   0.022  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.134  -0.003   1.461  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.564  -0.148  -0.375  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.747  -1.669  -0.384  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.563  -2.275  -0.233  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.544  -1.561   0.376  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.845  -1.671  -0.387  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.435  -3.087  -0.288  1.00  0.00           C  
HETATM   13  S1  UNL     1       2.071  -0.904  -1.965  1.00  0.00           S  
HETATM   14  C13 UNL     1       2.765  -0.541  -0.304  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.317   0.752   0.250  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.445   1.565  -0.709  1.00  0.00           C  
HETATM   17  H1  UNL     1       0.827   3.198   1.801  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.058   4.290   0.646  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.697   3.917   0.431  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.654   2.544   0.431  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.067   1.196  -1.617  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.650   0.234  -1.434  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.696   0.972   1.581  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.286   0.052   2.095  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.846  -0.757   1.906  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.142  -0.936   0.150  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.613  -0.362  -1.462  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.888   0.855  -0.095  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.484  -2.354  -0.865  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.411  -3.319  -0.565  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.760  -2.036   1.382  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.392  -0.530   0.557  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.808  -3.712  -0.951  1.00  0.00           H  
HETATM   34  H18 UNL     1       3.441  -3.037  -0.722  1.00  0.00           H  
HETATM   35  H19 UNL     1       2.426  -3.445   0.763  1.00  0.00           H  
HETATM   36  H20 UNL     1       3.861  -0.818  -0.274  1.00  0.00           H  
HETATM   37  H21 UNL     1       1.837   0.691   1.270  1.00  0.00           H  
HETATM   38  H22 UNL     1       3.265   1.330   0.493  1.00  0.00           H  
HETATM   39  H23 UNL     1       1.204   0.986  -1.616  1.00  0.00           H  
HETATM   40  H24 UNL     1       2.130   2.373  -1.121  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   16
CONECT    3    4   20
CONECT    4    5   21   22
CONECT    5    6    7    8
CONECT    6   23   24   25
CONECT    7   26   27   28
CONECT    8    9    9   29
CONECT    9   10   30
CONECT   10   11   31   32
CONECT   11   12   13   14
CONECT   12   33   34   35
CONECT   13   14
CONECT   14   15   36
CONECT   15   16   37   38
CONECT   16   39   40
END

HMDB0036468
     RDKit          3D
1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.7146    3.5042    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.2821   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    1.9444   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    0.7680   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -0.2875    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -0.0026    1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -0.1475   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -1.6695   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631   -2.2750   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -1.5608    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -1.6715   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   -3.0870   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -0.9036   -1.9648 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -0.5409   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    0.7524    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    1.5647   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    3.1982    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    4.2904    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    3.9167    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537    2.5437    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    1.1958   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    0.2343   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    0.9720    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    0.0515    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -0.7573    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -0.9360    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -0.3624   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    0.8551   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837   -2.3545   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -3.3192   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596   -2.0363    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922   -0.5300    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077   -3.7120   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -3.0367   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -3.4447    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -0.8183   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    0.6907    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654    1.3299    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.9865   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    2.3726   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 14 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene, 9ci	HMDB

Chemical Formula

C₁₅H₂₄S

Average Molecular Weight

236.416

Monoisotopic Molecular Weight

236.159871458

IUPAC Name

(3Z,7Z)-1,5,5,8-tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene

Traditional Name

(3Z,7Z)-1,5,5,8-tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene

CAS Registry Number

65563-96-4

SMILES

C\C1=C\CC(C)(C)\C=C/CC2(C)SC2CC1

InChI Identifier

InChI=1S/C15H24S/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8-

InChI Key

RNAZTWUZAUOIKC-QZFXXANLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiiranes

Sub Class

Not Available

Direct Parent

Thiiranes

Alternative Parents

Substituents

Dialkylthioether
Thioether
Thiirane
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0036468)

Exogenous

Food

Food (HMDB: HMDB0036468)

Exogenous (HMDB: HMDB0036468)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036468)

Role

Biological role

Energy source (HMDB: HMDB0036468)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036468)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.094 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0019 g/L	ALOGPS
logP	5.78	ALOGPS
logP	4.48	ChemAxon
logS	-5.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	76.51 m³·mol⁻¹	ChemAxon
Polarizability	28.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	157.058	31661259
DarkChem	[M-H]-	148.685	31661259
DeepCCS	[M+H]+	161.753	30932474
DeepCCS	[M-H]-	159.395	30932474
DeepCCS	[M-2H]-	192.427	30932474
DeepCCS	[M+Na]+	167.846	30932474
AllCCS	[M+H]+	154.7	32859911
AllCCS	[M+H-H2O]+	151.0	32859911
AllCCS	[M+NH4]+	158.2	32859911
AllCCS	[M+Na]+	159.2	32859911
AllCCS	[M-H]-	162.6	32859911
AllCCS	[M+Na-2H]-	163.0	32859911
AllCCS	[M+HCOO]-	163.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.03 minutes	32390414
Predicted by Siyang on May 30, 2022	19.2193 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.07 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2799.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	578.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	234.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	356.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	145.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	699.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	732.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	75.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1637.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	649.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1250.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	561.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	402.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	435.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	595.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene	C\C1=C\CC(C)(C)\C=C/CC2(C)SC2CC1	2179.8	Standard polar	33892256
1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene	C\C1=C\CC(C)(C)\C=C/CC2(C)SC2CC1	1719.1	Standard non polar	33892256
1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene	C\C1=C\CC(C)(C)\C=C/CC2(C)SC2CC1	1710.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0090000000-db02c02e08763aa25a10	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene 10V, Positive-QTOF	splash10-000i-0190000000-3e438ba3562bae2784dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene 20V, Positive-QTOF	splash10-0019-6950000000-088540340e252f6d05f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene 40V, Positive-QTOF	splash10-0159-9300000000-e3c5c128c61b3e32105e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene 10V, Negative-QTOF	splash10-000i-0090000000-98da82639564858df603	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene 20V, Negative-QTOF	splash10-0a5i-3590000000-294a4844c95bde9989d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene 40V, Negative-QTOF	splash10-00yi-9730000000-84ae67391a75fd44d359	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene 10V, Negative-QTOF	splash10-000i-0090000000-fdfe28ed81118aa417ad	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene 20V, Negative-QTOF	splash10-000i-0090000000-fdfe28ed81118aa417ad	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene 40V, Negative-QTOF	splash10-001r-0090000000-98aeb2ca5a2ae1e0f950	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene 10V, Positive-QTOF	splash10-000i-0090000000-bc1e9ff50df0ade82cef	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene 20V, Positive-QTOF	splash10-0f79-0090000000-3eba57bf803e6f02f463	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene 40V, Positive-QTOF	splash10-0f79-0790000000-b551e016a3af2210911a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015361

KNApSAcK ID

Not Available

Chemspider ID

35014153

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101600317

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1855371

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene (HMDB0036468)

MOL for HMDB0036468 (1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene)

3D MOL for HMDB0036468 (1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene)

3D SDF for HMDB0036468 (1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene)

3D-SDF for HMDB0036468 (1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene)

PDB for HMDB0036468 (1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene)

3D PDB for HMDB0036468 (1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene)

SMILES for HMDB0036468 (1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene)

INCHI for HMDB0036468 (1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene)

Structure for HMDB0036468 (1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene)

3D Structure for HMDB0036468 (1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra