BIS(2,5-DIMETHYL-3-FURYL) DISULFIDE (CHEM004849)

Record Information
Version1.0
Creation Date2016-05-19 01:55:35 UTC
Update Date2026-08-18 17:55:38 UTC
Accession NumberCHEM004849
Identification
Common NameBIS(2,5-DIMETHYL-3-FURYL) DISULFIDE
ClassSmall Molecule
Description
Bis(2,5-dimethyl-3-furanyl) disulfide is a synthetic meat flavouring agent
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
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 Mass254.368 g/mol
Monoisotopic Mass254.044 g/mol
CAS Registry Number28588-73-0
IUPAC Name3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran
Traditional Name3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran
SMILESCC1=CC(SSC2=C(C)OC(C)=C2)=C(C)O1
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
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0036167
FooDB IDFDB015021
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID557342
ChEBI IDNot Available
PubChem Compound ID642117
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.