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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:46:14 UTC
Update Date2023-02-21 17:25:27 UTC
HMDB IDHMDB0036611
Secondary Accession Numbers
  • HMDB36611
Metabolite Identification
Common Name2-Methyl-3-furanthiol
Description2-Methyl-3-furanthiol 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-Methyl-3-furanthiol exists in all eukaryotes, ranging from yeast to plants to humans. 2-Methyl-3-furanthiol is a coconut, fishy, and meaty tasting compound. 2-Methyl-3-furanthiol has been detected, but not quantified in, fishes. This could make 2-methyl-3-furanthiol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-3-furanthiol.
Structure
Data?1677000327
Synonyms
ValueSource
2-Methyl, 3-furanethiolHMDB
2-Methyl-3-furylmercaptanHMDB
2-Methyl-3-furylthiolHMDB
2-Methyl-3-mercaptofuranHMDB
2-Methyl-3-sulfanylfuranHMDB
2-Methyl-furan-3-thiolHMDB
2-Methylfuran-3-thiolHMDB
3-mercapto-2-MethylfuranHMDB
FEMA 3188HMDB
Furan-3-thiol, 2-methylHMDB
2-FuranmethanethiolMeSH, HMDB
2-Methyl-3-furanthiolMeSH
Chemical FormulaC5H6OS
Average Molecular Weight114.166
Monoisotopic Molecular Weight114.013935504
IUPAC Name2-methylfuran-3-thiol
Traditional Name2-methyl-3-furanthiol
CAS Registry Number28588-74-1
SMILES
CC1=C(S)C=CO1
InChI Identifier
InChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3
InChI KeyRUYNUXHHUVUINQ-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
  • Furan
  • Oxacycle
  • Arylthiol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point57.00 to 60.00 °C. @ 44.00 mm HgThe Good Scents Company Information System
Water Solubility630.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.941 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP1.98ALOGPS
logP1.41ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)5.38ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.73 m³·mol⁻¹ChemAxon
Polarizability11.72 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]+127.10530932474
DeepCCS[M-H]-125.16730932474
DeepCCS[M-2H]-160.7730932474
DeepCCS[M+Na]+135.35430932474
AllCCS[M+H]+120.232859911
AllCCS[M+H-H2O]+115.232859911
AllCCS[M+NH4]+124.932859911
AllCCS[M+Na]+126.232859911
AllCCS[M-H]-118.532859911
AllCCS[M+Na-2H]-121.632859911
AllCCS[M+HCOO]-125.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-3-furanthiolCC1=C(S)C=CO11318.3Standard polar33892256
2-Methyl-3-furanthiolCC1=C(S)C=CO1835.9Standard non polar33892256
2-Methyl-3-furanthiolCC1=C(S)C=CO1865.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-3-furanthiol,1TMS,isomer #1CC1=C(S[Si](C)(C)C)C=CO11151.9Semi standard non polar33892256
2-Methyl-3-furanthiol,1TMS,isomer #1CC1=C(S[Si](C)(C)C)C=CO11077.1Standard non polar33892256
2-Methyl-3-furanthiol,1TBDMS,isomer #1CC1=C(S[Si](C)(C)C(C)(C)C)C=CO11420.7Semi standard non polar33892256
2-Methyl-3-furanthiol,1TBDMS,isomer #1CC1=C(S[Si](C)(C)C(C)(C)C)C=CO11312.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-3-furanthiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9600000000-eccb55d5343e9c2516582016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-3-furanthiol 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-Methyl-3-furanthiol 10V, Positive-QTOFsplash10-014i-0900000000-6ce4be2b10a4be6f42532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furanthiol 20V, Positive-QTOFsplash10-014i-3900000000-5a003d9707e021305d2c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furanthiol 40V, Positive-QTOFsplash10-05fr-9000000000-0c6649e525494449ad3a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furanthiol 10V, Negative-QTOFsplash10-03di-0900000000-cd0db8f4690a0cc116142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furanthiol 20V, Negative-QTOFsplash10-08fr-7900000000-ebb00308f629a9e582572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furanthiol 40V, Negative-QTOFsplash10-053r-9000000000-0314ed33cb070beceefa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furanthiol 10V, Positive-QTOFsplash10-014i-5900000000-8a1ec50dfa0a8946063c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furanthiol 20V, Positive-QTOFsplash10-00lr-9100000000-ee4bec6396e98bfb72032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furanthiol 40V, Positive-QTOFsplash10-0fdo-9000000000-4105861bf2311ffad5452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furanthiol 10V, Negative-QTOFsplash10-044l-9200000000-34b37cae372dfad651a62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furanthiol 20V, Negative-QTOFsplash10-03kc-9500000000-a3eca7df180979578f432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furanthiol 40V, Negative-QTOFsplash10-00kf-9000000000-81e138901f91b42f86162021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-17Wishart 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
  • 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 IDFDB015527
KNApSAcK IDNot Available
Chemspider ID31587
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound34286
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035411
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.. .