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Showing metabocard for 2-Thiophenemethanethiol (HMDB0031853)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:58 UTC
Update Date2023-02-21 17:21:23 UTC
HMDB IDHMDB0031853
Secondary Accession Numbers
  • HMDB31853
Metabolite Identification
Common Name2-Thiophenemethanethiol
Description2-Thiophenemethanethiol 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-Thiophenemethanethiol is a coffee, fishy, and roast tasting compound. Based on a literature review a significant number of articles have been published on 2-Thiophenemethanethiol.
Structure
Data?1677000083
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031853 (2-Thiophenemethanethiol)

  Mrv0541 05061306102D          

  7  7  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for HMDB0031853 (2-Thiophenemethanethiol)

HMDB0031853
     RDKit          3D
2-Thiophenemethanethiol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.8542    0.2667    0.2555 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791   -0.8894   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -0.4431   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    0.3908   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.6354   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466    0.0364    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332   -0.8561    1.2751 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.4866    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -1.9332   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725   -0.9403   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    0.8112   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    1.2980   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922    0.1370    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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3D SDF for HMDB0031853 (2-Thiophenemethanethiol)

  Mrv0541 05061306102D          

  7  7  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031853

> <DATABASE_NAME>
hmdb

> <SMILES>
SCC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2

> <INCHI_KEY>
GCZQHDFWKVMZOE-UHFFFAOYSA-N

> <FORMULA>
C5H6S2

> <MOLECULAR_WEIGHT>
130.231

> <EXACT_MASS>
129.991091572

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.551423562169312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
thiophen-2-ylmethanethiol

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.3701468176666665

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.83847780471758

> <JCHEM_PKA_STRONGEST_BASIC>
-8.104844500109628

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
35.9464

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiophen-2-ylmethanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031853 (2-Thiophenemethanethiol)

HMDB0031853
     RDKit          3D
2-Thiophenemethanethiol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.8542    0.2667    0.2555 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791   -0.8894   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -0.4431   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    0.3908   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.6354   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466    0.0364    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332   -0.8561    1.2751 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.4866    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -1.9332   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725   -0.9403   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    0.8112   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    1.2980   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922    0.1370    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0031853 (2-Thiophenemethanethiol)

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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -0.274   4.390   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    7                                                       
CONECT    4    5    6                                                       
CONECT    5    2    4    7                                                  
CONECT    6    4                                                            
CONECT    7    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0031853 (2-Thiophenemethanethiol)

COMPND    HMDB0031853
HETATM    1  S1  UNL     1      -2.854   0.267   0.255  1.00  0.00           S  
HETATM    2  C1  UNL     1      -1.679  -0.889  -0.441  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.295  -0.443  -0.097  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.540   0.391  -0.793  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.743   0.635  -0.264  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.047   0.036   0.927  1.00  0.00           C  
HETATM    7  S2  UNL     1       0.633  -0.856   1.275  1.00  0.00           S  
HETATM    8  H1  UNL     1      -2.204   1.487   0.527  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.800  -1.933  -0.074  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.773  -0.940  -1.555  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.167   0.811  -1.752  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.484   1.298  -0.759  1.00  0.00           H  
HETATM   13  H6  UNL     1       2.992   0.137   1.490  1.00  0.00           H  
CONECT    1    2    8
CONECT    2    3    9   10
CONECT    3    4    4    7
CONECT    4    5   11
CONECT    5    6    6   12
CONECT    6    7   13
END
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SMILES for HMDB0031853 (2-Thiophenemethanethiol)

SCC1=CC=CS1
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INCHI for HMDB0031853 (2-Thiophenemethanethiol)

InChI=1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(Mercaptomethyl)thiopheneHMDB
2-Thenyl mercaptanHMDB
2-ThenylmercaptanHMDB
2-ThenylthiolHMDB
2-ThienylmethanethiolHMDB
2-ThiophenemethenethiolHMDB
Thenyl mercaptanHMDB
Thiophene-2-methanethiolHMDB
Chemical FormulaC5H6S2
Average Molecular Weight130.231
Monoisotopic Molecular Weight129.991091572
IUPAC Namethiophen-2-ylmethanethiol
Traditional Namethiophen-2-ylmethanethiol
CAS Registry Number6258-63-5
SMILES
SCC1=CC=CS1
InChI Identifier
InChI=1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
InChI KeyGCZQHDFWKVMZOE-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
  • Alkylthiol
  • 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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point166.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.334 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
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 IDFDB008537
KNApSAcK IDNot Available
Chemspider ID72624
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound80408
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034941
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.. .