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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:12:11 UTC
Update Date2021-10-13 06:54:10 UTC
HMDB IDHMDB0036138
Secondary Accession Numbers
  • HMDB36138
Metabolite Identification
Common NameTetrahydro-2-methyl-3-furanthiol
DescriptionTetrahydro-2-methyl-3-furanthiol belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Tetrahydro-2-methyl-3-furanthiol is a beef, chicken, and meat tasting compound. Based on a literature review very few articles have been published on Tetrahydro-2-methyl-3-furanthiol.
Structure
Data?1563862826
Synonyms
ValueSource
1,4-anhydro-2,5-Dideoxy-3-thio-pentitolHMDB
2-Methyl-3-mercaptotetrahydrofuranHMDB
2-Methyl-3-tetrahydrofuranthiolHMDB
2-Methyltetrahydrofuran-3-thiolHMDB
3-mercapto-2-MethyltetrahydrofuranHMDB
Chemical FormulaC5H10OS
Average Molecular Weight118.197
Monoisotopic Molecular Weight118.045235632
IUPAC Name2-methyloxolane-3-thiol
Traditional Name2-methyloxolane-3-thiol
CAS Registry Number57124-87-5
SMILES
CC1OCCC1S
InChI Identifier
InChI=1S/C5H10OS/c1-4-5(7)2-3-6-4/h4-5,7H,2-3H2,1H3
InChI KeyDBPHPBLAKVZXOY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Alkylthiol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point163.00 to 168.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility9169 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.228 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.42 g/LALOGPS
logP10(1.08) g/LALOGPS
logP10(0.87) g/LChemAxon
logS10(-1.5) g/LALOGPS
pKa (Strongest Acidic)9.79ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.44 m³·mol⁻¹ChemAxon
Polarizability12.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+122.73531661259
DarkChem[M-H]-116.45231661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tetrahydro-2-methyl-3-furanthiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-063d174ccba5459794522017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrahydro-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 - Tetrahydro-2-methyl-3-furanthiol 10V, Positive-QTOFsplash10-014i-4900000000-73837ef6a7a171e6a4b02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 20V, Positive-QTOFsplash10-014i-9600000000-7ca78ce647eb6d3815272016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 40V, Positive-QTOFsplash10-0adl-9000000000-ea57423fccbfb5ec37fb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 10V, Negative-QTOFsplash10-014i-3900000000-3eafb1c1e7ad38ee96182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 20V, Negative-QTOFsplash10-014i-5900000000-607383ce6d8711584d3b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 40V, Negative-QTOFsplash10-001i-9000000000-21f3140350ec5c0ff4482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 10V, Negative-QTOFsplash10-00sj-9100000000-4db676c7819de9d5dee12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 20V, Negative-QTOFsplash10-00di-9000000000-807c8472de502d39034f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 40V, Negative-QTOFsplash10-001i-9000000000-942ac689538269d6ca7b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 10V, Positive-QTOFsplash10-01bi-8900000000-39722ee4d21635cf5e312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 20V, Positive-QTOFsplash10-00dm-9100000000-668f98019e08647c036d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 40V, Positive-QTOFsplash10-0075-9000000000-b81b9c1852d1ac6b17762021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB014989
KNApSAcK IDNot Available
Chemspider ID55962
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62128
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1038371
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.. .