BIS(2-METHYL-3-FURYL) TETRASULFIDE (CHEM004854)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:55:37 UTC
Update Date2016-11-09 01:09:26 UTC
Accession NumberCHEM004854
Identification
Common NameBIS(2-METHYL-3-FURYL) TETRASULFIDE
ClassSmall Molecule
DescriptionBis(2-methyl-3-furanyl)tetrasulfide is a flavouring agent for meat products and baked good
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Bis(2-methyl-3-furanyl)tetrasulphideGenerator
2-Methyl-3-furyl tetrasulfideHMDB
3,3'-Tetrathiobis(2-methyl-furanHMDB
3,3'-Tetrathiobis(2-methylfuran)HMDB
3,3'-Tetrathiobis[2-methylfuran], 9ci, 8ciHMDB
Bis(2-methyl-3-furyl) tetrasulfideHMDB
Bis(2-methyl-3-furyl)-tetrasulfideHMDB
FEMA 3260HMDB
2-Methyl-3-{[(2-methylfuran-3-yl)disulphanyl]disulphanyl}furanGenerator
Chemical FormulaC10H10O2S4
Average Molecular Mass290.445 g/mol
Monoisotopic Mass289.956 g/mol
CAS Registry Number28588-76-3
IUPAC Name2-methyl-3-{[(2-methylfuran-3-yl)disulfanyl]disulfanyl}furan
Traditional Name2-methyl-3-{[(2-methylfuran-3-yl)disulfanyl]disulfanyl}furan
SMILESCC1=C(SSSSC2=C(C)OC=C2)C=CO1
InChI IdentifierInChI=1S/C10H10O2S4/c1-7-9(3-5-11-7)13-15-16-14-10-4-6-12-8(10)2/h3-6H,1-2H3
InChI KeyWCQMHJWTXQMUQE-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
  • 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 Solubility0.03 g/LALOGPS
logP3.55ALOGPS
logP4.44ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.28 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity69.3 m³·mol⁻¹ChemAxon
Polarizability27.98 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9810000000-48358a76c0c055cf7163Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0290000000-36f60e02452d5ac60025Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0290000000-a6fd1b1ebb934d11b286Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03k9-9600000000-ca13a4bdd174db581085Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-c59d2677c7b5e0d9af4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0290000000-d7c3b6fecf16480f5849Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-0290000000-b463472e65c4790522beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-5900000000-a3f01bf78c61339a8e20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-bda92f13cfa445b06160Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-8900000000-b6c823470ff39e58d60bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0296-0920000000-88fdf996bb3cfacf765eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1900000000-4093dd28c8a738d20e7cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-3900000000-bb03613848cbbc040bd9Spectrum
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
DrugBank IDNot Available
HMDB IDHMDB0036168
FooDB IDFDB015022
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21242874
ChEBI IDNot Available
PubChem Compound ID24832089
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.