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Showing metabocard for 2-Phenylethanethiol (HMDB0032637)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:55 UTC
Update Date2023-02-21 17:22:33 UTC
HMDB IDHMDB0032637
Secondary Accession Numbers
  • HMDB32637
Metabolite Identification
Common Name2-Phenylethanethiol
Description2-Phenylethanethiol, also known as b-phenylethylmercaptan or benzeneethanethiol, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review a significant number of articles have been published on 2-Phenylethanethiol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032637 (2-Phenylethanethiol)

  Mrv0541 05061306362D          

  9  9  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0032637 (2-Phenylethanethiol)

HMDB0032637
     RDKit          3D
2-Phenylethanethiol
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.8028   -0.7855    0.4786 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010   -0.1780    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -0.5967   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -0.1586   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    1.0559   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    1.4360   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963    0.5891   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -0.6290    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.9666    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634    0.1462   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -0.6185    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    0.9205    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -0.2628   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -1.7119   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    1.7322   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    2.3973   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543    0.8433   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435   -1.2953    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -1.9174    0.5115 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0032637 (2-Phenylethanethiol)

  Mrv0541 05061306362D          

  9  9  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032637

> <DATABASE_NAME>
hmdb

> <SMILES>
SCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

> <INCHI_KEY>
ZMRFRBHYXOQLDK-UHFFFAOYSA-N

> <FORMULA>
C8H10S

> <MOLECULAR_WEIGHT>
138.23

> <EXACT_MASS>
138.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.03162658063124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylethane-1-thiol

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.7459266496666666

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.161307963284793

> <JCHEM_PKA_STRONGEST_BASIC>
-9.57112838737175

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.6575

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylethanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032637 (2-Phenylethanethiol)

HMDB0032637
     RDKit          3D
2-Phenylethanethiol
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.8028   -0.7855    0.4786 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010   -0.1780    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -0.5967   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -0.1586   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    1.0559   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    1.4360   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963    0.5891   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -0.6290    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.9666    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634    0.1462   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -0.6185    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    0.9205    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -0.2628   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -1.7119   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    1.7322   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    2.3973   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543    0.8433   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435   -1.2953    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -1.9174    0.5115 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0032637 (2-Phenylethanethiol)

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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       2.667   6.160   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    4    5    6                                                  
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0032637 (2-Phenylethanethiol)

COMPND    HMDB0032637
HETATM    1  S1  UNL     1       3.803  -0.786   0.479  1.00  0.00           S  
HETATM    2  C1  UNL     1       2.101  -0.178   0.706  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.315  -0.597  -0.508  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.105  -0.159  -0.449  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.532   1.056  -0.947  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.871   1.436  -0.875  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.796   0.589  -0.298  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.395  -0.629   0.207  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.071  -0.967   0.118  1.00  0.00           C  
HETATM   10  H1  UNL     1       4.463   0.146  -0.339  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.665  -0.619   1.626  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.107   0.920   0.857  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.773  -0.263  -1.453  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.306  -1.712  -0.519  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.175   1.732  -1.402  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.182   2.397  -1.275  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.854   0.843  -0.220  1.00  0.00           H  
HETATM   18  H9  UNL     1      -3.143  -1.295   0.665  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.758  -1.917   0.511  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5    5    9
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   19
END
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SMILES for HMDB0032637 (2-Phenylethanethiol)

SCCC1=CC=CC=C1
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INCHI for HMDB0032637 (2-Phenylethanethiol)

InChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Mercapto-2-phenylethaneHMDB
2-Phenylethyl mercaptanHMDB
2-PhenylethylthiolHMDB
b-PhenylethylmercaptanHMDB
BenzeneethanethiolHMDB
Benzeneethanethiol, 9ciHMDB
beta-Phenylethyl mercaptanHMDB
FEMA 3894HMDB
Phenethyl mercaptanHMDB
Phenylethyl mercaptanHMDB
Chemical FormulaC8H10S
Average Molecular Weight138.23
Monoisotopic Molecular Weight138.05032101
IUPAC Name2-phenylethane-1-thiol
Traditional Name2-phenylethanethiol
CAS Registry Number4410-99-5
SMILES
SCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChI KeyZMRFRBHYXOQLDK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point217.00 to 218.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility245.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.900 (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 IDFDB010585
KNApSAcK IDNot Available
Chemspider ID70503
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78126
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1049141
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.. .