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5-Methyl-2-furanmethanethiol (YMDB01503)

Identification
YMDB IDYMDB01503
Name5-Methyl-2-furanmethanethiol
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description5-Methyl-2-furanmethanethiol 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. Based on a literature review very few articles have been published on 5-Methyl-2-furanmethanethiol.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • (5-Methyl-2-furyl)methanethiol
  • 2-Methyl-5-thiomethylfuran
  • 5-methyl-2-(methylthio)furan
  • 5-Methyl-2-furfurylmercaptan
  • 5-Methyl-2-furfurylthiol
  • 5-methylfurfuryl mercaptan
  • 2-(Mercaptomethyl)-5-methylfuran
CAS number59303-05-8
WeightAverage: 128.192
Monoisotopic: 128.029585568
InChI KeyMGLMZOFGBDYNMH-UHFFFAOYSA-N
InChIInChI=1S/C6H8OS/c1-5-2-3-6(4-8)7-5/h2-3,8H,4H2,1H3
IUPAC Name(5-methylfuran-2-yl)methanethiol
Traditional IUPAC Name(5-methylfuran-2-yl)methanethiol
Chemical FormulaC6H8OS
SMILESCC1=CC=C(CS)O1
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
  • Alkylthiol
  • 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 Solubility0.17 g/LALOGPS
logP2.07ALOGPS
logP1.56ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.71ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.6 m³·mol⁻¹ChemAxon
Polarizability14.06 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
CoffeeFDB019450
RoastFDB019450
RoastedFDB019450
SulfurFDB019450
SulfurousFDB019450
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, Positivesplash10-002b-9200000000-da48b4d1b8f306bd513dJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-9aecf5a00fb4df712592JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9800000000-e8d8a776b46a3b1c9785JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uea-9100000000-c5e3d37dcaed7587b226JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-5900000000-73aa60f630af85359fa2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9700000000-3457732c2321bd55879dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uyl-9000000000-25e5abc6fc3a4c9b2d35JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-9500000000-cc289fc3df24c09f86b2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-2ee4c784bb98aa844917JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ug1-9000000000-b06d56cff1c7ae475d3bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-5900000000-fd181ac35fba8c50d0f0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9100000000-5f64e89ea5e235963f28JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9000000000-7fbf8de4b94ab6ca35e9JSpectraViewer
References
References:
  • Yannai S. Dictionary of food compounds with CD-ROM: additives, flavors, and ingredients. Chapman & Hall/CRC; 2004.
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB0039800
Pubchem Compound ID521873
Kegg IDNot Available
ChemSpider ID455235
FOODB IDFDB019450
Wikipedia IDNot Available
BioCyc IDNot Available