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Showing metabocard for 1,2-Ethanediyldicarbamodithioic acid (HMDB0059917)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-20 21:10:04 UTC
Update Date2019-07-23 07:13:10 UTC
HMDB IDHMDB0059917
Secondary Accession Numbers
  • HMDB59917
Metabolite Identification
Common Name1,2-Ethanediyldicarbamodithioic acid
Description1,2-Ethanediyldicarbamodithioic acid, also known as ethylenebisdithiocarbamate or N,n'-ethanediylbis(dithiocarbamic acid), belongs to the class of organic compounds known as ethylene bisdithiocarbamates. These are dithiocarbamic acids (or derivatives) resulting from the formal addition of a molecule of carbon disulfide to each amino group of ethylenediamine. In addition, compounds containing a 1,2-ethanediyl carbamodithioate moiety are also members of this class. 1,2-Ethanediyldicarbamodithioic acid is a very strong basic compound (based on its pKa). These are sulfur derivatives of imidic acid containing the functional group -RC(=N)S, obtained by replacing the oxygen atom by a sulfur atom.
Structure
Data?1563865990
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059917 (1,2-Ethanediyldicarbamodithioic acid)


  Mrv0541 03201314102D          

 10  9  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
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3D MOL for HMDB0059917 (1,2-Ethanediyldicarbamodithioic acid)

HMDB0059917
     RDKit          3D
1,2-Ethanediyldicarbamodithioic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.8705    1.5255    1.1077 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -0.1463    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074   -1.2738    0.5897 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -0.6276    0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    0.1943    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469   -0.5677   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313    0.2020   -0.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    0.1790   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -0.8690    1.4210 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177    1.2081   -0.2456 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    2.3863    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054   -1.8143   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    1.1026   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    0.4693    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -0.7458   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883   -1.5076   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200   -2.2018    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653    2.4869   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  1 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0059917 (1,2-Ethanediyldicarbamodithioic acid)


  Mrv0541 03201314102D          

 10  9  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059917

> <DATABASE_NAME>
hmdb

> <SMILES>
SC(S)=NCCN=C(S)S

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)

> <INCHI_KEY>
AWYFNIZYMPNGAI-UHFFFAOYSA-N

> <FORMULA>
C4H8N2S4

> <MOLECULAR_WEIGHT>
212.38

> <EXACT_MASS>
211.957031026

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.419364854446208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[(disulfanylmethylidene)amino]ethyl}-1-sulfanylmethanimidothioic acid

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
2.1382890123745137

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-3.6493567963643825

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.539994091954665

> <JCHEM_PKA_STRONGEST_BASIC>
12.43673733938503

> <JCHEM_POLAR_SURFACE_AREA>
24.72

> <JCHEM_REFRACTIVITY>
56.5902

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[(disulfanylmethylidene)amino]ethyl}-1-sulfanylmethanimidothioic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0059917 (1,2-Ethanediyldicarbamodithioic acid)

HMDB0059917
     RDKit          3D
1,2-Ethanediyldicarbamodithioic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.8705    1.5255    1.1077 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -0.1463    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074   -1.2738    0.5897 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -0.6276    0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    0.1943    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469   -0.5677   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313    0.2020   -0.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    0.1790   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -0.8690    1.4210 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177    1.2081   -0.2456 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    2.3863    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054   -1.8143   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    1.1026   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    0.4693    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -0.7458   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883   -1.5076   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200   -2.2018    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653    2.4869   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  1 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0059917 (1,2-Ethanediyldicarbamodithioic acid)

HEADER    PROTEIN                                 20-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-13         0                                  
HETATM    1  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.080  -2.667   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  S   UNK     0      -5.390  -4.001   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0      -5.390  -1.334   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       2.310   1.334   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       2.310  -1.334   0.000  0.00  0.00           S+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    5    7    8                                                  
CONECT    4    6    9   10                                                  
CONECT    5    1    3                                                       
CONECT    6    2    4                                                       
CONECT    7    3                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0059917 (1,2-Ethanediyldicarbamodithioic acid)

COMPND    HMDB0059917
HETATM    1  S1  UNL     1       2.870   1.525   1.108  1.00  0.00           S  
HETATM    2  C1  UNL     1       2.697  -0.146   0.547  1.00  0.00           C  
HETATM    3  S2  UNL     1       4.107  -1.274   0.590  1.00  0.00           S  
HETATM    4  N1  UNL     1       1.605  -0.628   0.100  1.00  0.00           N  
HETATM    5  C2  UNL     1       0.410   0.194   0.023  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.647  -0.568  -0.771  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.831   0.202  -0.868  1.00  0.00           N  
HETATM    8  C4  UNL     1      -2.758   0.179  -0.004  1.00  0.00           C  
HETATM    9  S3  UNL     1      -2.589  -0.869   1.421  1.00  0.00           S  
HETATM   10  S4  UNL     1      -4.218   1.208  -0.246  1.00  0.00           S  
HETATM   11  H1  UNL     1       3.152   2.386   0.033  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.205  -1.814  -0.717  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.715   1.103  -0.526  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.024   0.469   1.005  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.270  -0.746  -1.805  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.888  -1.508  -0.250  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.820  -2.202   1.041  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.765   2.487  -0.682  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3    4    4
CONECT    3   12
CONECT    4    5
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7    8    8
CONECT    8    9   10
CONECT    9   17
CONECT   10   18
END
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SMILES for HMDB0059917 (1,2-Ethanediyldicarbamodithioic acid)

SC(S)=NCCN=C(S)S
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INCHI for HMDB0059917 (1,2-Ethanediyldicarbamodithioic acid)

InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethylenebisdithiocarbamic acidChEBI
N,N'-(ethylene)bisdithiocarbamic acidChEBI
N,N'-ethanediylbis(dithiocarbamic acid)ChEBI
EthylenebisdithiocarbamateGenerator
N,N'-(ethylene)bisdithiocarbamateGenerator
N,N'-ethanediylbis(dithiocarbamate)Generator
1,2-EthanediyldicarbamodithioateGenerator
Ethylenebis(dithiocarbamate)HMDB
Nabam, disodium saltHMDB
Nabam, iron saltHMDB
Nabam, sodium saltHMDB
AmobamHMDB
Nabam, ammonium saltHMDB
Nabam, calcium salt (1:1)HMDB
Nabam, diammonium saltHMDB
Nabam, dipotassium saltHMDB
Nabam, potassium saltHMDB
NabamHMDB
Ethylenebis(dithiocarbamic acid) disodium saltHMDB
Chemical FormulaC4H8N2S4
Average Molecular Weight212.38
Monoisotopic Molecular Weight211.957031026
IUPAC NameN-{2-[(disulfanylmethylidene)amino]ethyl}-1-sulfanylmethanimidothioic acid
Traditional NameN-{2-[(disulfanylmethylidene)amino]ethyl}-1-sulfanylmethanimidothioic acid
CAS Registry NumberNot Available
SMILES
SC(S)=NCCN=C(S)S
InChI Identifier
InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)
InChI KeyAWYFNIZYMPNGAI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ethylene bisdithiocarbamates. These are dithiocarbamic acids (or derivatives) resulting from the formal addition of a molecule of carbon disulfide to each amino group of ethylenediamine. In addition, compounds containing a 1,2-ethanediyl carbamodithioate moiety are also members of this class.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassDithiocarbamic acids and derivatives
Sub ClassDithiocarbamic acid esters
Direct ParentEthylene bisdithiocarbamates
Alternative Parents
Substituents
  • Ethylene bisdithiocarbamate
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP0.91ALOGPS
logP2.14ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-4.5ChemAxon
pKa (Strongest Basic)12.44ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area24.72 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.59 m³·mol⁻¹ChemAxon
Polarizability21.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.48131661259
DarkChem[M-H]-136.2331661259
DeepCCS[M+H]+140.67730932474
DeepCCS[M-H]-138.17230932474
DeepCCS[M-2H]-174.08730932474
DeepCCS[M+Na]+149.35830932474
AllCCS[M+H]+137.332859911
AllCCS[M+H-H2O]+133.832859911
AllCCS[M+NH4]+140.432859911
AllCCS[M+Na]+141.332859911
AllCCS[M-H]-139.932859911
AllCCS[M+Na-2H]-142.432859911
AllCCS[M+HCOO]-145.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.1.78 minutes32390414
Predicted by Siyang on May 30, 202215.8004 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.98 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2390.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid567.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid170.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid394.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid205.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid568.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid780.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1245.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1147.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid307.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1533.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid417.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid376.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate840.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA479.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water146.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-Ethanediyldicarbamodithioic acidSC(S)=NCCN=C(S)S3054.3Standard polar33892256
1,2-Ethanediyldicarbamodithioic acidSC(S)=NCCN=C(S)S2826.0Standard non polar33892256
1,2-Ethanediyldicarbamodithioic acidSC(S)=NCCN=C(S)S2299.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,2-Ethanediyldicarbamodithioic acid,1TMS,isomer #1C[Si](C)(C)SC(S)=NCCN=C(S)S2159.1Semi standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,1TMS,isomer #1C[Si](C)(C)SC(S)=NCCN=C(S)S1725.6Standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,1TMS,isomer #1C[Si](C)(C)SC(S)=NCCN=C(S)S3067.4Standard polar33892256
1,2-Ethanediyldicarbamodithioic acid,2TMS,isomer #1C[Si](C)(C)SC(=NCCN=C(S)S)S[Si](C)(C)C2233.3Semi standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,2TMS,isomer #1C[Si](C)(C)SC(=NCCN=C(S)S)S[Si](C)(C)C1931.5Standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,2TMS,isomer #1C[Si](C)(C)SC(=NCCN=C(S)S)S[Si](C)(C)C3028.7Standard polar33892256
1,2-Ethanediyldicarbamodithioic acid,2TMS,isomer #2C[Si](C)(C)SC(S)=NCCN=C(S)S[Si](C)(C)C2232.9Semi standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,2TMS,isomer #2C[Si](C)(C)SC(S)=NCCN=C(S)S[Si](C)(C)C1936.0Standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,2TMS,isomer #2C[Si](C)(C)SC(S)=NCCN=C(S)S[Si](C)(C)C2995.6Standard polar33892256
1,2-Ethanediyldicarbamodithioic acid,3TMS,isomer #1C[Si](C)(C)SC(S)=NCCN=C(S[Si](C)(C)C)S[Si](C)(C)C2297.8Semi standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,3TMS,isomer #1C[Si](C)(C)SC(S)=NCCN=C(S[Si](C)(C)C)S[Si](C)(C)C2096.4Standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,3TMS,isomer #1C[Si](C)(C)SC(S)=NCCN=C(S[Si](C)(C)C)S[Si](C)(C)C2942.0Standard polar33892256
1,2-Ethanediyldicarbamodithioic acid,4TMS,isomer #1C[Si](C)(C)SC(=NCCN=C(S[Si](C)(C)C)S[Si](C)(C)C)S[Si](C)(C)C2427.9Semi standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,4TMS,isomer #1C[Si](C)(C)SC(=NCCN=C(S[Si](C)(C)C)S[Si](C)(C)C)S[Si](C)(C)C2284.4Standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,4TMS,isomer #1C[Si](C)(C)SC(=NCCN=C(S[Si](C)(C)C)S[Si](C)(C)C)S[Si](C)(C)C2731.9Standard polar33892256
1,2-Ethanediyldicarbamodithioic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(S)=NCCN=C(S)S2309.4Semi standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(S)=NCCN=C(S)S1989.2Standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(S)=NCCN=C(S)S3200.8Standard polar33892256
1,2-Ethanediyldicarbamodithioic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=NCCN=C(S)S)S[Si](C)(C)C(C)(C)C2648.0Semi standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=NCCN=C(S)S)S[Si](C)(C)C(C)(C)C2400.6Standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=NCCN=C(S)S)S[Si](C)(C)C(C)(C)C3168.3Standard polar33892256
1,2-Ethanediyldicarbamodithioic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC(S)=NCCN=C(S)S[Si](C)(C)C(C)(C)C2633.0Semi standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC(S)=NCCN=C(S)S[Si](C)(C)C(C)(C)C2441.1Standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC(S)=NCCN=C(S)S[Si](C)(C)C(C)(C)C3189.0Standard polar33892256
1,2-Ethanediyldicarbamodithioic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(S)=NCCN=C(S[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2995.3Semi standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(S)=NCCN=C(S[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2787.4Standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(S)=NCCN=C(S[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C3200.9Standard polar33892256
1,2-Ethanediyldicarbamodithioic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=NCCN=C(S[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C3281.6Semi standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=NCCN=C(S[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C3083.5Standard non polar33892256
1,2-Ethanediyldicarbamodithioic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=NCCN=C(S[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2972.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Ethanediyldicarbamodithioic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ar0-3900000000-ba67d9709e9601c68dcd2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Ethanediyldicarbamodithioic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediyldicarbamodithioic acid 10V, Positive-QTOFsplash10-03di-2790000000-8697496e8fa1f9087a8c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediyldicarbamodithioic acid 20V, Positive-QTOFsplash10-0a4r-8900000000-94397f119a8c55859aa02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediyldicarbamodithioic acid 40V, Positive-QTOFsplash10-0a6u-9200000000-57901659eef44bba21052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediyldicarbamodithioic acid 10V, Negative-QTOFsplash10-01t9-7940000000-f0aca77df29c953f80b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediyldicarbamodithioic acid 20V, Negative-QTOFsplash10-0a70-9600000000-071a140040b117587c812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Ethanediyldicarbamodithioic acid 40V, Negative-QTOFsplash10-056r-9100000000-ebd1672a335dc26326be2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3000605
PDB IDNot Available
ChEBI ID83986
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available