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Showing metabocard for Benzenethiol (HMDB0033746)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:30:22 UTC
Update Date2023-02-21 17:23:34 UTC
HMDB IDHMDB0033746
Secondary Accession Numbers
  • HMDB33746
Metabolite Identification
Common NameBenzenethiol
DescriptionBenzenethiol is a flavouring agent Thiophenol is a chemical compound with the formula C6H5SH, and sometimes abbreviated as PhSH. The foul-smelling liquid is the principal aromatic thiol. The chemical structures of thiophenols are analogous to phenols except the oxygen atom in the hydroxyl group (-OH) bonded to the aromatic ring is replaced by a sulfur atom. The prefix thio- implies a sulfur-containing compound and when used before a root word name for a compound which would normally contain an oxygen atom, thio- commonly means that the oxygen atom is replaced by a sulfur atom. Thiophenols also describes a class of compounds formally derived from thiophenol itself. All have a sulfhydryl group (-SH) covalently bonded to an aromatic ring. The organosulfur ligand in medicine merthiolate is a thiophenol.
Structure
Data?1677000214
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033746 (Benzenethiol)


  Mrv0541 05061307202D          

  7  7  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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033746 (Benzenethiol)

HMDB0033746
     RDKit          3D
Benzenethiol
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.8389   -0.1042   -0.3500 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -0.0398   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    1.1720   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987    1.2471    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129    0.0674    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -1.1461   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -1.2065   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -0.1286    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    2.0931   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    2.1803    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005    0.0923    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -2.0574   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -2.1696   -0.2367 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  7  2  0
  7  2  1  0
  1  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
M  END
Download

3D SDF for HMDB0033746 (Benzenethiol)


  Mrv0541 05061307202D          

  7  7  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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033746

> <DATABASE_NAME>
hmdb

> <SMILES>
SC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H

> <INCHI_KEY>
RMVRSNDYEFQCLF-UHFFFAOYSA-N

> <FORMULA>
C6H6S

> <MOLECULAR_WEIGHT>
110.177

> <EXACT_MASS>
110.019020882

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.926537929815595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzenethiol

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.0664529956666664

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.638428954887124

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
34.0678

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiophenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033746 (Benzenethiol)

HMDB0033746
     RDKit          3D
Benzenethiol
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.8389   -0.1042   -0.3500 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -0.0398   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    1.1720   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987    1.2471    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129    0.0674    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -1.1461   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -1.2065   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -0.1286    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    2.0931   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    2.1803    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005    0.0923    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -2.0574   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -2.1696   -0.2367 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  7  2  0
  7  2  1  0
  1  8  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
M  END
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PDB for HMDB0033746 (Benzenethiol)

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   2.310   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5    7                                                  
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0033746 (Benzenethiol)

COMPND    HMDB0033746
HETATM    1  S1  UNL     1       2.839  -0.104  -0.350  1.00  0.00           S  
HETATM    2  C1  UNL     1       1.050  -0.040  -0.196  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.383   1.172  -0.104  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.999   1.247   0.016  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.713   0.067   0.043  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.067  -1.146  -0.047  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.312  -1.206  -0.166  1.00  0.00           C  
HETATM    8  H1  UNL     1       3.391  -0.129   0.966  1.00  0.00           H  
HETATM    9  H2  UNL     1       0.966   2.093  -0.128  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.534   2.180   0.088  1.00  0.00           H  
HETATM   11  H4  UNL     1      -2.801   0.092   0.137  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.647  -2.057  -0.023  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.819  -2.170  -0.237  1.00  0.00           H  
CONECT    1    2    8
CONECT    2    3    3    7
CONECT    3    4    9
CONECT    4    5    5   10
CONECT    5    6   11
CONECT    6    7    7   12
CONECT    7   13
END
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SMILES for HMDB0033746 (Benzenethiol)

SC1=CC=CC=C1
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INCHI for HMDB0033746 (Benzenethiol)

InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
MercaptobenzeneChEBI
Phenyl mercaptanChEBI
PhenylthiolChEBI
FEMA 3616HMDB
mercapto-BenzeneHMDB
PhenylmercaptanHMDB
Sodium benzenethiolateHMDB
thio-PhenolHMDB
ThiofenolHMDB
ThiophenateHMDB, MeSH
ThiophenolHMDB, MeSH
Thiophenol, potassium saltMeSH, HMDB
Thiophenol, sodium saltMeSH, HMDB
Thiophenol, copper (+1) saltMeSH, HMDB
BenzenethiolMeSH
Chemical FormulaC6H6S
Average Molecular Weight110.177
Monoisotopic Molecular Weight110.019020882
IUPAC Namebenzenethiol
Traditional Namethiophenol
CAS Registry Number108-98-5
SMILES
SC1=CC=CC=C1
InChI Identifier
InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H
InChI KeyRMVRSNDYEFQCLF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiophenols. Thiophenols are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
KingdomOrganic compounds
Super ClassBenzenoids
ClassThiophenols
Sub ClassNot Available
Direct ParentThiophenols
Alternative Parents
Substituents
  • Thiophenol
  • Monocyclic benzene moiety
  • Arylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-14.8 °CNot Available
Boiling Point169.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.84 mg/mL at 25 °CNot Available
LogP2.52Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.17 g/LALOGPS
logP2.26ALOGPS
logP2.07ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)6.64ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.07 m³·mol⁻¹ChemAxon
Polarizability11.93 ųChemAxon
Number of Rings1ChemAxon
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]+119.23931661259
DarkChem[M-H]-114.97731661259
DeepCCS[M+H]+120.030932474
DeepCCS[M-H]-117.38530932474
DeepCCS[M-2H]-153.67630932474
DeepCCS[M+Na]+128.40530932474
AllCCS[M+H]+120.132859911
AllCCS[M+H-H2O]+115.132859911
AllCCS[M+NH4]+124.832859911
AllCCS[M+Na]+126.232859911
AllCCS[M-H]-117.332859911
AllCCS[M+Na-2H]-120.432859911
AllCCS[M+HCOO]-123.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BenzenethiolSC1=CC=CC=C11490.9Standard polar33892256
BenzenethiolSC1=CC=CC=C1972.0Standard non polar33892256
BenzenethiolSC1=CC=CC=C1966.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Benzenethiol,1TMS,isomer #1C[Si](C)(C)SC1=CC=CC=C11229.2Semi standard non polar33892256
Benzenethiol,1TMS,isomer #1C[Si](C)(C)SC1=CC=CC=C11151.2Standard non polar33892256
Benzenethiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC1=CC=CC=C11488.3Semi standard non polar33892256
Benzenethiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC1=CC=CC=C11382.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Benzenethiol EI-B (Non-derivatized)splash10-03di-8900000000-f00b12d067160b203ec92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzenethiol EI-B (Non-derivatized)splash10-03xr-9400000000-963c74e11e0fee28cded2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzenethiol EI-B (Non-derivatized)splash10-03di-8900000000-f00b12d067160b203ec92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzenethiol EI-B (Non-derivatized)splash10-03xr-9400000000-963c74e11e0fee28cded2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzenethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9500000000-39461b1b5833a05c75b92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzenethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzenethiol 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 - Benzenethiol 10V, Positive-QTOFsplash10-03di-0900000000-902e432c58a5b48af6d92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzenethiol 20V, Positive-QTOFsplash10-03di-1900000000-d103552d249a6486076c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzenethiol 40V, Positive-QTOFsplash10-014i-9000000000-73bb0429feae5d758aaf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzenethiol 10V, Negative-QTOFsplash10-0a4i-0900000000-08819ed59079e9d5777a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzenethiol 20V, Negative-QTOFsplash10-0a4i-0900000000-cf3fe95c00ee01bcc7402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzenethiol 40V, Negative-QTOFsplash10-0a4i-3900000000-0744499c38c462f823352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzenethiol 10V, Positive-QTOFsplash10-03di-0900000000-c97d421ad73111f833c12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzenethiol 20V, Positive-QTOFsplash10-02t9-9300000000-1e8a6992b5b9f0c1bf072021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzenethiol 40V, Positive-QTOFsplash10-0v00-9200000000-bbfc0b211357cbad29c72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzenethiol 10V, Negative-QTOFsplash10-0a4i-0900000000-9604afb1cae23bc5502c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzenethiol 20V, Negative-QTOFsplash10-0a4i-0900000000-9604afb1cae23bc5502c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzenethiol 40V, Negative-QTOFsplash10-0a4i-0900000000-51cfb1d93a171cc439c02021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB011878
KNApSAcK IDNot Available
Chemspider ID7681
KEGG Compound IDNot Available
BioCyc IDCPD-8132
BiGG IDNot Available
Wikipedia LinkThiophenol
METLIN IDNot Available
PubChem Compound7969
PDB IDBT6
ChEBI ID48498
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007501
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barrese AA 3rd, Genis C, Fisher SZ, Orwenyo JN, Kumara MT, Dutta SK, Phillips E, Kiddle JJ, Tu C, Silverman DN, Govindasamy L, Agbandje-McKenna M, McKenna R, Tripp BC: Inhibition of carbonic anhydrase II by thioxolone: a mechanistic and structural study. Biochemistry. 2008 Mar 11;47(10):3174-84. doi: 10.1021/bi702385k. Epub 2008 Feb 12. [PubMed:18266323 ]
  2. Patil G, Rudolph R, Lange C: In vitro-refolding of a single-chain Fv fragment in the presence of heteroaromatic thiols. J Biotechnol. 2008 Apr 30;134(3-4):218-21. doi: 10.1016/j.jbiotec.2008.01.009. Epub 2008 Jan 18. [PubMed:18321603 ]
  3. Park G, Lee KG, Lee SJ, Park TJ, Wi R, Wang KW, Kim DH: Ultrasound-aided formation of gold nanoparticles on multi-walled carbon nanotubes functionalized with mercaptobenzene moieties. J Nanosci Nanotechnol. 2011 Jul;11(7):6222-6. [PubMed:22121689 ]
  4. Montanari L, Pavanetto F, Modena T, Mazza M: [Antifungal activity of diesters of 2-mercaptobenzene methanethiol]. Farmaco Sci. 1982 Nov;37(11):759-63. [PubMed:7152011 ]
  5. SCHNITZER RJ, KELLY DR, SOO-HOO G, GRUNBERG E, UNGER C: Chemotherapeutic studies on a new stibonic acid, 2-carboxymethyl-mercaptobenzene stibonic acid, Ro 2-1160. Arch Int Pharmacodyn Ther. 1951 Jan;85(1-2):100-11. [PubMed:14820391 ]
  6. Harnisch JA, Pris AD, Porter MD: Attachment of gold nanoparticles to glassy carbon electrodes via a mercaptobenzene film. J Am Chem Soc. 2001 Jun 20;123(24):5829-30. [PubMed:11403628 ]
  7. WAGNER G, LENK C: [On the preparation and properties of amino-mercaptobenzene-N,S-bis-glycosides]. Arch Pharm. 1962 Jun;295/67:415-27. [PubMed:14004344 ]
  8. Hochalter JB, Wattenberg LW, Coccia JB, Galbraith AR: Inhibition of beta-propiolactone-induced neoplasia of the forestomach and large bowel by 4-mercaptobenzene sulfonate in mice and rats. Cancer Res. 1988 May 15;48(10):2740-3. [PubMed:3359434 ]
  9. Mirek J, Chojnacka-Wojcik E, Tatarzynska E, Wiczynska B: Synthesis of 3-phenyl-3-phenylthiopropionic acids, amides, amines and studies on their pharmacological properties. Farmaco Sci. 1985 Sep;40(9):701-8. [PubMed:4076432 ]
  10. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .