Record Information
Version1.0
Creation date2010-04-08 22:11:36 UTC
Update date2015-07-20 23:13:43 UTC
Primary IDFDB015021
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number28588-73-0
Structure
Thumb
Synonyms
SynonymSource
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
3,3'-Dithiobis[2,5-dimethylfuran], 9CI, 8CIdb_source
bis(2,5-Dimethyl-3-furyl) disulfidebiospider
Furan, 3,3'-dithiobis(2,5-dimethyl-biospider
furan, 3,3'-dithiobis[2,5-dimethyl-biospider
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 RuleYesChemAxon
Chemical FormulaC12H14O2S2
IUPAC name3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran
InChI IdentifierInChI=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
Isomeric SMILESCC1=CC(SSC2=C(C)OC(C)=C2)=C(C)O1
Average Molecular Weight254.368
Monoisotopic Molecular Weight254.043521072
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-8950000000-69a2fc73059db9ba5b86JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3290000000-1691f762f2e7525f2248JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fr-4590000000-317be92494bc0d48d650JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9200000000-edecec0990599f3e7bb3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0290000000-17bce2bcfc78b0e72de6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-4920000000-63805c16bf5684ff5c8dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066v-9620000000-f10a90e9ea714c456166JSpectraViewer
ChemSpider ID557342
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID642117
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36167
CRC / DFC (Dictionary of Food Compounds) IDJXY04-R:JXY04-R
EAFUS ID342
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036411
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference