bis-(2-methyl-3-furyl) disulfide (YMDB01453)

Identification
YMDB IDYMDB01453
Namebis-(2-methyl-3-furyl) disulfide
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description3,3'-Dithiobis[2-methylfuran], also known as bis(2-methyl-3-furanyl) disulfide or 3,3'-dithio-2,2'-dimethyldifuran, 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 a significant number of articles have been published on 3,3'-Dithiobis[2-methylfuran].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • 3,3'-dithiobis[2-methylfuran]
  • bis-(2-Methylfuryl-3-) disulfide
  • bis-[(2-Methylfuryl-3)] disulfide
  • Bis(2-methyl-3-furyI)-disulfide
  • bis(2-methyl-3-furyl)disulphide
  • bis(2-methylfuryl) disulfide
  • disulfides
  • Furan, 3,3'-dithiobis[2-methyl-
  • 1,2-Bis(2-methylfuran-3-yl)disulfane
  • 2-Methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan
  • 3,3'-Dithio-2,2'-dimethyldifuran
  • 3,3'-Dithiobis(2-methylfuran)
  • Bis(2-methyl-3-furanyl) disulfide
  • Bis(2-methyl-3-furyl) disulfide
  • FEMA 3259
  • 1,2-Bis(2-methylfuran-3-yl)disulphane
  • 2-Methyl-3-[(2-methylfuran-3-yl)disulphanyl]furan
  • Bis(2-methyl-3-furanyl) disulphide
  • Bis(2-methyl-3-furyl) disulphide
  • Bis(2-methyl-3-furyl)disulfide
  • 2-Methyl-3-furyl disulfide
  • 3,3'-Dithiobis(2-methyl-furan
  • 3,3'-Dithiobis[2-methyl-furan
  • Bis-(2-methyl-3-furyl)-disulphide
CAS number28588-75-2
WeightAverage: 226.315
Monoisotopic: 226.012220944
InChI KeyOHDFENKFSKIFBJ-UHFFFAOYSA-N
InChIInChI=1S/C10H10O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3-6H,1-2H3
IUPAC Name2-methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan
Traditional IUPAC Name2-methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan
Chemical FormulaC10H10O2S2
SMILESCC1=C(SSC2=C(C)OC=C2)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
  • 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 Solubility0.04 g/LALOGPS
logP3.81ALOGPS
logP3.25ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.28 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity57.79 m³·mol⁻¹ChemAxon
Polarizability22.26 ųChemAxon
Number of Rings2ChemAxon
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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-2910000000-cdb4efbaa82b9b108b49JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0290000000-0dc77ae1e33b5f290c53JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0490000000-32873febf58206c30575JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-044r-9400000000-46d9a0378ccfe9acc998JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-c4dd5de4fdc36365c566JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2920000000-3f3cbd8e03c0bc7e3e55JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0900000000-9e29374b2b2440aa28b9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03xr-0910000000-95917524accec18b6393JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xr-3900000000-0cfc6df2cbe67dc0f058JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-6900000000-505d9ee1f301e572bdfaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-b593a34adf581c3d9d54JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-9700000000-6bf8cd06aa54ed8a9187JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-9500000000-ed12606a67618ad88e93JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
References
References:
  • Mahadevan, K., Farmer, L. (2006). "Key odor impact compounds in three yeast extract pastes." J Agric Food Chem 54:7242-7250.16968089
  • 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 ID48343
HMDB IDHMDB0040201
Pubchem Compound ID526624
Kegg IDNot Available
ChemSpider ID459081
FOODB IDFDB019913
Wikipedia IDNot Available
BioCyc IDNot Available