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Identification
YMDB IDYMDB01463
Name2-methyl-3-methyldithiofuran
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description2-Methyl-3-(methyldithio)furan, also known as methyl 2-methyl-3-furanyl disulfide or (2-methylfuryl-3)methyl disulfide, 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-(methyldithio)furan is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
  • (2-Methylfuryl-3)methyl disulfide
  • 2-methyl-3-methyldithio-furane
  • Furan, 2-methyl-3-(methyldithio)
  • Methyl 2-methyl-3-furyl disulfide
  • 2-Methyl-3-(methyldithio)-furan
  • 2-Methyl-[3-methyldithio]-furane
  • Disulfide, 2-methyl-3-furyl methyl
  • FEMA 3573
  • Methyl 2-methyl-3-furanyl disulfide
  • 2-Methyl-3-(methyldisulphanyl)furan
CAS number65505-17-1
WeightAverage: 160.257
Monoisotopic: 160.001656258
InChI KeySRUTWBWLFKSTIS-UHFFFAOYSA-N
InChIInChI=1S/C6H8OS2/c1-5-6(9-8-2)3-4-7-5/h3-4H,1-2H3
IUPAC Name2-methyl-3-(methyldisulfanyl)furan
Traditional IUPAC Name2-methyl-3-(methyldisulfanyl)furan
Chemical FormulaC6H8OS2
SMILESCSSC1=C(C)OC=C1
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
  • Organic disulfide
  • Oxacycle
  • Sulfenyl compound
  • 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 Solubility0.18 g/LALOGPS
logP2.32ALOGPS
logP2.3ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.47 m³·mol⁻¹ChemAxon
Polarizability16.18 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic PropertiesNot Available
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
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 IDHMDB0040199
Pubchem Compound ID47649
Kegg IDNot Available
ChemSpider ID43352
FOODB IDFDB019911
Wikipedia IDNot Available
BioCyc IDNot Available