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Showing metabocard for 1-Hexanethiol (HMDB0039806)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:20:36 UTC
Update Date2023-02-21 17:27:11 UTC
HMDB IDHMDB0039806
Secondary Accession Numbers
  • HMDB39806
Metabolite Identification
Common Name1-Hexanethiol
Description1-Hexanethiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1-Hexanethiol is a burnt, fat, and fatty tasting compound. Based on a literature review very few articles have been published on 1-Hexanethiol.
Structure
Data?1677000431
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039806 (1-Hexanethiol)


  Mrv0541 05061311252D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for HMDB0039806 (1-Hexanethiol)

HMDB0039806
     RDKit          3D
1-Hexanethiol
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.9688   -0.1537    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    0.7839    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -0.0236   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    0.8402   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    0.0207   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -1.0157   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -0.3162    1.4338 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313    0.0835   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -1.2123    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923   -0.1036    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    1.2568    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290    1.5686   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -0.7636    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019   -0.6073   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634    1.2895    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747    1.6112   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -0.5622   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    0.6357   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -1.7789   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -1.5608   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410    0.0076    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
M  END
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3D SDF for HMDB0039806 (1-Hexanethiol)


  Mrv0541 05061311252D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039806

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

> <INCHI_KEY>
PMBXCGGQNSVESQ-UHFFFAOYSA-N

> <FORMULA>
C6H14S

> <MOLECULAR_WEIGHT>
118.24

> <EXACT_MASS>
118.081621138

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.381775559580863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexane-1-thiol

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.9458286719999998

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.200823951068713

> <JCHEM_PKA_STRONGEST_BASIC>
-9.559569384415102

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
37.3655

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hexanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039806 (1-Hexanethiol)

HMDB0039806
     RDKit          3D
1-Hexanethiol
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.9688   -0.1537    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    0.7839    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -0.0236   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    0.8402   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    0.0207   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -1.0157   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -0.3162    1.4338 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313    0.0835   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -1.2123    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923   -0.1036    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    1.2568    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290    1.5686   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -0.7636    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019   -0.6073   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634    1.2895    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747    1.6112   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -0.5622   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    0.6357   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -1.7789   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -1.5608   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410    0.0076    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
M  END
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PDB for HMDB0039806 (1-Hexanethiol)

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       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      11.288   3.437   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0039806 (1-Hexanethiol)

COMPND    HMDB0039806
HETATM    1  C1  UNL     1      -2.969  -0.154   0.546  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.815   0.784   0.255  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.666  -0.024  -0.272  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.537   0.840  -0.591  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.682   0.021  -1.119  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.124  -1.016  -0.114  1.00  0.00           C  
HETATM    7  S1  UNL     1       2.675  -0.316   1.434  1.00  0.00           S  
HETATM    8  H1  UNL     1      -3.831   0.084  -0.106  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.700  -1.212   0.337  1.00  0.00           H  
HETATM   10  H3  UNL     1      -3.292  -0.104   1.608  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.529   1.257   1.234  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.129   1.569  -0.436  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.359  -0.764   0.507  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.002  -0.607  -1.152  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.863   1.290   0.381  1.00  0.00           H  
HETATM   16  H9  UNL     1       0.275   1.611  -1.343  1.00  0.00           H  
HETATM   17  H10 UNL     1       1.269  -0.562  -1.993  1.00  0.00           H  
HETATM   18  H11 UNL     1       2.496   0.636  -1.510  1.00  0.00           H  
HETATM   19  H12 UNL     1       1.331  -1.779  -0.017  1.00  0.00           H  
HETATM   20  H13 UNL     1       3.000  -1.561  -0.570  1.00  0.00           H  
HETATM   21  H14 UNL     1       4.041   0.008   1.444  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7   21
END
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SMILES for HMDB0039806 (1-Hexanethiol)

CCCCCCS
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INCHI for HMDB0039806 (1-Hexanethiol)

InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Hexane-1-thiolChEMBL, HMDB
1-HexylthiolHMDB
1-MercaptohexaneHMDB
FEMA 3842HMDB
Hexan-1-thiolHMDB
HexanethiolHMDB
Hexyl mercaptanHMDB
HexylthiolHMDB
Mercaptan C6HMDB
N-HexanethiolHMDB
N-Hexyl mercaptanHMDB
N-HexylmercaptanHMDB
N-HexylthiolHMDB
Chemical FormulaC6H14S
Average Molecular Weight118.24
Monoisotopic Molecular Weight118.081621138
IUPAC Namehexane-1-thiol
Traditional Name1-hexanethiol
CAS Registry Number111-31-9
SMILES
CCCCCCS
InChI Identifier
InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
InChI KeyPMBXCGGQNSVESQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-81 °CNot Available
Boiling Point150.00 to 154.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility177.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.480 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP3.65ALOGPS
logP2.95ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.37 m³·mol⁻¹ChemAxon
Polarizability15.38 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]+126.05131661259
DarkChem[M-H]-120.6631661259
DeepCCS[M+H]+136.3430932474
DeepCCS[M-H]-134.21130932474
DeepCCS[M-2H]-169.80730932474
DeepCCS[M+Na]+144.25130932474
AllCCS[M+H]+128.432859911
AllCCS[M+H-H2O]+124.232859911
AllCCS[M+NH4]+132.332859911
AllCCS[M+Na]+133.532859911
AllCCS[M-H]-139.332859911
AllCCS[M+Na-2H]-143.332859911
AllCCS[M+HCOO]-147.632859911

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. Predicted by Afia on May 17, 2022.5.12 minutes32390414
Predicted by Siyang on May 30, 202218.5879 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.12 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid78.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2512.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid716.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid273.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid508.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid376.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid755.2 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 Acid828.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)641.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1554.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid479.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1564.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid586.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid471.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate761.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA672.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water64.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-HexanethiolCCCCCCS1153.6Standard polar33892256
1-HexanethiolCCCCCCS897.9Standard non polar33892256
1-HexanethiolCCCCCCS924.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Hexanethiol,1TMS,isomer #1CCCCCCS[Si](C)(C)C1156.9Semi standard non polar33892256
1-Hexanethiol,1TMS,isomer #1CCCCCCS[Si](C)(C)C1164.8Standard non polar33892256
1-Hexanethiol,1TBDMS,isomer #1CCCCCCS[Si](C)(C)C(C)(C)C1374.3Semi standard non polar33892256
1-Hexanethiol,1TBDMS,isomer #1CCCCCCS[Si](C)(C)C(C)(C)C1362.4Standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB019456
KNApSAcK IDNot Available
Chemspider ID7815
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8106
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1107661
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .