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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
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
Disposition
ProcessNot Available
Role
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
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP2.18ALOGPS
logP2.01ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)5.85ChemAxon
pKa (Strongest Basic)-8.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.33 m³·mol⁻¹ChemAxon
Polarizability11.58 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
DeepCCS[M+H]+125.24830932474
DeepCCS[M-H]-123.33730932474
DeepCCS[M-2H]-158.82730932474
DeepCCS[M+Na]+133.05830932474
AllCCS[M+H]+119.732859911
AllCCS[M+H-H2O]+114.732859911
AllCCS[M+NH4]+124.332859911
AllCCS[M+Na]+125.732859911
AllCCS[M-H]-122.732859911
AllCCS[M+Na-2H]-126.432859911
AllCCS[M+HCOO]-130.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-ThiophenethiolSC1=CC=CS11607.9Standard polar33892256
2-ThiophenethiolSC1=CC=CS1937.4Standard non polar33892256
2-ThiophenethiolSC1=CC=CS1984.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Thiophenethiol,1TMS,isomer #1C[Si](C)(C)SC1=CC=CS11212.4Semi standard non polar33892256
2-Thiophenethiol,1TMS,isomer #1C[Si](C)(C)SC1=CC=CS11155.9Standard non polar33892256
2-Thiophenethiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC1=CC=CS11464.1Semi standard non polar33892256
2-Thiophenethiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC1=CC=CS11401.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Thiophenethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9700000000-941baa5206d6356807102017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Thiophenethiol 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 - 2-Thiophenethiol 10V, Positive-QTOFsplash10-014i-0900000000-1e07ed4a5279c937cf042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenethiol 20V, Positive-QTOFsplash10-014l-9800000000-9d6fe29e4089cff42c082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenethiol 40V, Positive-QTOFsplash10-01c3-9400000000-fbfdb77abe849595e37a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenethiol 10V, Negative-QTOFsplash10-03di-0900000000-835ce781725c1fb00baf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenethiol 20V, Negative-QTOFsplash10-03di-1900000000-ba10ba1364d3501ec9942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenethiol 40V, Negative-QTOFsplash10-0bt9-9400000000-461f2fbf366d4dea59c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenethiol 10V, Negative-QTOFsplash10-0a4i-9200000000-f54aced1ba98e5634ca82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenethiol 20V, Negative-QTOFsplash10-03di-8900000000-1e9786efc5cd52c467df2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenethiol 40V, Negative-QTOFsplash10-03di-1900000000-1be966c5afbe187a4f212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenethiol 10V, Positive-QTOFsplash10-014i-0900000000-83c7d2538e75d92bf9452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenethiol 20V, Positive-QTOFsplash10-00xr-9700000000-16603e7ceadb8070c6512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiophenethiol 40V, Positive-QTOFsplash10-00di-9000000000-2e925f027190497899fd2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
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.. .