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Showing metabocard for 2-Thiophenethiol (HMDB0029720)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:14 UTC
Update Date2023-02-21 17:19:07 UTC
HMDB IDHMDB0029720
Secondary Accession Numbers
  • HMDB29720
Metabolite Identification
Common Name2-Thiophenethiol
Description2-Thiophenethiol belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-Thiophenethiol is a burnt, caramel, and coffee tasting compound. Based on a literature review very few articles have been published on 2-Thiophenethiol.
Structure
Data?1676999947
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029720 (2-Thiophenethiol)

  Mrv0541 02241218482D          

  6  6  0  0  0  0            999 V2000
    1.0721    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.6600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for HMDB0029720 (2-Thiophenethiol)

HMDB0029720
     RDKit          3D
2-Thiophenethiol
 10 10  0  0  0  0  0  0  0  0999 V2000
    2.6845    0.7053    0.0438 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    0.4778    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -0.5741   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453   -0.5323   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    0.5722    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341    1.5274    0.6402 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.2135    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -1.4281   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -1.3350   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    0.8003    0.4298 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  2  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
M  END
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3D SDF for HMDB0029720 (2-Thiophenethiol)

  Mrv0541 02241218482D          

  6  6  0  0  0  0            999 V2000
    1.0721    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.6600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029720

> <DATABASE_NAME>
hmdb

> <SMILES>
SC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H

> <INCHI_KEY>
SWEDAZLCYJDAGW-UHFFFAOYSA-N

> <FORMULA>
C4H4S2

> <MOLECULAR_WEIGHT>
116.205

> <EXACT_MASS>
115.975441508

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.580812313657258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
thiophene-2-thiol

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.0128909203333327

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.852893391723534

> <JCHEM_PKA_STRONGEST_BASIC>
-8.334776893209783

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
30.3335

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiophene-2-thiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029720 (2-Thiophenethiol)

HMDB0029720
     RDKit          3D
2-Thiophenethiol
 10 10  0  0  0  0  0  0  0  0999 V2000
    2.6845    0.7053    0.0438 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    0.4778    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -0.5741   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453   -0.5323   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    0.5722    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341    1.5274    0.6402 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.2135    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -1.4281   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -1.3350   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    0.8003    0.4298 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  2  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
M  END
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PDB for HMDB0029720 (2-Thiophenethiol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0       2.001   0.000   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       0.461   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.461  -1.232   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -0.461   1.232   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    2    5                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0029720 (2-Thiophenethiol)

COMPND    HMDB0029720
HETATM    1  S1  UNL     1       2.684   0.705   0.044  1.00  0.00           S  
HETATM    2  C1  UNL     1       0.897   0.478   0.042  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.184  -0.574  -0.436  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.145  -0.532  -0.333  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.699   0.572   0.250  1.00  0.00           C  
HETATM    6  S2  UNL     1      -0.334   1.527   0.640  1.00  0.00           S  
HETATM    7  H1  UNL     1       3.269  -0.213   0.946  1.00  0.00           H  
HETATM    8  H2  UNL     1       0.726  -1.428  -0.894  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.824  -1.335  -0.689  1.00  0.00           H  
HETATM   10  H4  UNL     1      -2.758   0.800   0.430  1.00  0.00           H  
CONECT    1    2    7
CONECT    2    3    3    6
CONECT    3    4    8
CONECT    4    5    5    9
CONECT    5    6   10
END
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SMILES for HMDB0029720 (2-Thiophenethiol)

SC1=CC=CS1
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INCHI for HMDB0029720 (2-Thiophenethiol)

InChI=1S/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-MercaptothiopheneHMDB
2-Thienyl hydrosulfideHMDB
2-Thienyl mercaptanHMDB
2-ThienylthiolHMDB
FEMA 3062HMDB
ThienylmercaptanHMDB
Thiophene-2-thiolHMDB
Chemical FormulaC4H4S2
Average Molecular Weight116.205
Monoisotopic Molecular Weight115.975441508
IUPAC Namethiophene-2-thiol
Traditional Namethiophene-2-thiol
CAS Registry Number7774-74-5
SMILES
SC1=CC=CS1
InChI Identifier
InChI=1S/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H
InChI KeySWEDAZLCYJDAGW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiophene
  • Arylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point166.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility750.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.100 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB000914
KNApSAcK IDNot Available
Chemspider ID455932
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound522674
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1057671
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.. .