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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:13:47 UTC
Update Date2019-07-23 06:20:31 UTC
HMDB IDHMDB0036167
Secondary Accession Numbers
  • HMDB36167
Metabolite Identification
Common NameBis(2,5-dimethyl-3-furanyl) disulfide
DescriptionBis(2,5-dimethyl-3-furanyl) disulfide, also known as 3,3'-dithiobis(2,5-dimethyl-furan or fema 3476, 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. Bis(2,5-dimethyl-3-furanyl) disulfide is an extremely weak basic (essentially neutral) compound (based on its pKa). Bis(2,5-dimethyl-3-furanyl) disulfide is a meaty tasting compound. Outside of the human body,.
Structure
Data?1563862831
Synonyms
ValueSource
Bis(2,5-dimethyl-3-furanyl) disulphideGenerator
3,3'-Dithiobis(2,5-dimethyl-furanHMDB
3,3'-Dithiobis(2,5-dimethylfuran)HMDB
3,3'-Dithiobis[2,5-dimethyl-furanHMDB
3,3'-Dithiobis[2,5-dimethylfuran], 9ci, 8ciHMDB
Bis(2,5-dimethyl-3-furyl) disulfideHMDB
FEMA 3476HMDB
3-[(2,5-Dimethylfuran-3-yl)disulphanyl]-2,5-dimethylfuranGenerator
Chemical FormulaC12H14O2S2
Average Molecular Weight254.368
Monoisotopic Molecular Weight254.043521072
IUPAC Name3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran
Traditional Name3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran
CAS Registry Number28588-73-0
SMILES
CC1=CC(SSC2=C(C)OC(C)=C2)=C(C)O1
InChI Identifier
InChI=1S/C12H14O2S2/c1-7-5-11(9(3)13-7)15-16-12-6-8(2)14-10(12)4/h5-6H,1-4H3
InChI KeyJDWCALSZHJBMIQ-UHFFFAOYSA-N
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
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP4.28ALOGPS
logP3.65ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.28 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity68.09 m³·mol⁻¹ChemAxon
Polarizability26.92 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-8950000000-69a2fc73059db9ba5b86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3290000000-1691f762f2e7525f2248Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fr-4590000000-317be92494bc0d48d650Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9200000000-edecec0990599f3e7bb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0290000000-17bce2bcfc78b0e72de6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-4920000000-63805c16bf5684ff5c8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066v-9620000000-f10a90e9ea714c456166Spectrum
Biological Properties
Cellular Locations
  • Membrane
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
FoodDB IDFDB015021
KNApSAcK IDNot Available
Chemspider ID557342
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound642117
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .