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Showing Compound Bis(2-methyl-3-furanyl)tetrasulfide (FDB015022)

Record Information
Version1.0
Creation date2010-04-08 22:11:36 UTC
Update date2015-07-20 23:13:44 UTC
Primary IDFDB015022
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBis(2-methyl-3-furanyl)tetrasulfide
DescriptionBis(2-methyl-3-furanyl)tetrasulfide 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-methyl-3-furanyl)tetrasulfide is a meaty and sulfury tasting compound. Based on a literature review very few articles have been published on Bis(2-methyl-3-furanyl)tetrasulfide.
CAS Number28588-76-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
3,3'-Tetrathiobis[2-methylfuran], 9CI, 8CIdb_source
Furan, 3,3'-tetrathiobis(2-methyl-biospider
Tetrasulfide, bis(2-methyl-3-furyl)-biospider
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H10O2S4
IUPAC name2-methyl-3-{[(2-methylfuran-3-yl)disulfanyl]disulfanyl}furan
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
Isomeric SMILESCC1=C(SSSSC2=C(C)OC=C2)C=CO1
Average Molecular Weight290.445
Monoisotopic Molecular Weight289.956362324
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
  • 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
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSBis(2-methyl-3-furanyl)tetrasulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-9810000000-48358a76c0c055cf7163Spectrum
Predicted GC-MSBis(2-methyl-3-furanyl)tetrasulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0290000000-36f60e02452d5ac600252016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0290000000-a6fd1b1ebb934d11b2862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03k9-9600000000-ca13a4bdd174db5810852016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-c59d2677c7b5e0d9af4d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0290000000-d7c3b6fecf16480f58492016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-0290000000-b463472e65c4790522be2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-5900000000-a3f01bf78c61339a8e202021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-bda92f13cfa445b061602021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-8900000000-b6c823470ff39e58d60b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0296-0920000000-88fdf996bb3cfacf765e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1900000000-4093dd28c8a738d20e7c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-3900000000-bb03613848cbbc040bd92021-09-23View Spectrum
NMRNot Available
ChemSpider ID21242874
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24832089
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36168
CRC / DFC (Dictionary of Food Compounds) IDJXY05-S:JXY05-S
EAFUS ID347
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1012481
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
sulfury
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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