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2-methyl-3-furanthiol (YMDB01443)

Identification
YMDB IDYMDB01443
Name2-methyl-3-furanthiol
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
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. Based on a literature review very few articles have been published on 2-Methyl-3-furanthiol.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • 2-methyl-3-mercaptofuran
  • 2-methyl-3-sulfanylfuran
  • 2-methyl, 3-furanethiol
  • 2-methylfuran-3-thiol
  • 3-Furanthiol, 2-methyl-
  • Furan-3-thiol, 2-methyl
  • 2-Methyl-3-furylmercaptan
  • 2-Methyl-3-furylthiol
  • 2-Methyl-furan-3-thiol
  • 3-mercapto-2-Methylfuran
  • FEMA 3188
  • 2-Furanmethanethiol
  • 2-Methyl-3-furanthiol
CAS number28588-74-1
WeightAverage: 114.166
Monoisotopic: 114.013935504
InChI KeyRUYNUXHHUVUINQ-UHFFFAOYSA-N
InChIInChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3
IUPAC Name2-methylfuran-3-thiol
Traditional IUPAC Name2-methyl-3-furanthiol
Chemical FormulaC5H6OS
SMILESCC1=C(S)C=CO1
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
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic Properties
Flavour/OdourSource
CoconutFDB015527
FishyFDB015527
MeatFDB015527
MeatyFDB015527
MetallicFDB015527
SulfuryFDB015527
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9600000000-eccb55d5343e9c251658JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-cd0db8f4690a0cc11614JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-7900000000-ebb00308f629a9e58257JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-9000000000-0314ed33cb070beceefaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-044l-9200000000-34b37cae372dfad651a6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03kc-9500000000-a3eca7df180979578f43JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-81e138901f91b42f8616JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-6ce4be2b10a4be6f4253JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3900000000-5a003d9707e021305d2cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9000000000-0c6649e525494449ad3aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5900000000-8a1ec50dfa0a8946063cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-9100000000-ee4bec6396e98bfb7203JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fdo-9000000000-4105861bf2311ffad545JSpectraViewer
References
References:
  • Mahadevan, K., Farmer, L. (2006). "Key odor impact compounds in three yeast extract pastes." J Agric Food Chem 54:7242-7250.16968089
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB0036611
Pubchem Compound ID34286
Kegg IDNot Available
ChemSpider ID31587
FOODB IDFDB015527
Wikipedia IDNot Available
BioCyc IDNot Available