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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:13:50 UTC
Update Date2021-10-13 06:54:26 UTC
HMDB IDHMDB0036168
Secondary Accession Numbers
  • HMDB36168
Metabolite Identification
Common 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.
Structure
Data?1563862831
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 Weight290.445
Monoisotopic Molecular Weight289.956362324
IUPAC Name2-methyl-3-{[(2-methylfuran-3-yl)disulfanyl]disulfanyl}furan
Traditional Name2-methyl-3-{[(2-methylfuran-3-yl)disulfanyl]disulfanyl}furan
CAS Registry Number28588-76-3
SMILES
CC1=C(SSSSC2=C(C)OC=C2)C=CO1
InChI Identifier
InChI=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
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point142.00 to 147.00 °C. @ 0.80 mm HgThe Good Scents Company Information System
Water Solubility4.06 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.708 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.03 g/LALOGPS
logP10(3.55) g/LALOGPS
logP10(4.44) g/LChemAxon
logS10(-4) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+164.76231661259
DarkChem[M-H]-158.82831661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bis(2-methyl-3-furanyl)tetrasulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9810000000-48358a76c0c055cf71632017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bis(2-methyl-3-furanyl)tetrasulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methyl-3-furanyl)tetrasulfide 10V, Positive-QTOFsplash10-0006-0290000000-36f60e02452d5ac600252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methyl-3-furanyl)tetrasulfide 20V, Positive-QTOFsplash10-0006-0290000000-a6fd1b1ebb934d11b2862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methyl-3-furanyl)tetrasulfide 40V, Positive-QTOFsplash10-03k9-9600000000-ca13a4bdd174db5810852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methyl-3-furanyl)tetrasulfide 10V, Negative-QTOFsplash10-000i-0090000000-c59d2677c7b5e0d9af4d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methyl-3-furanyl)tetrasulfide 20V, Negative-QTOFsplash10-000i-0290000000-d7c3b6fecf16480f58492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methyl-3-furanyl)tetrasulfide 40V, Negative-QTOFsplash10-056r-0290000000-b463472e65c4790522be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methyl-3-furanyl)tetrasulfide 10V, Negative-QTOFsplash10-03fr-5900000000-a3f01bf78c61339a8e202021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methyl-3-furanyl)tetrasulfide 20V, Negative-QTOFsplash10-03di-9000000000-bda92f13cfa445b061602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methyl-3-furanyl)tetrasulfide 40V, Negative-QTOFsplash10-03di-8900000000-b6c823470ff39e58d60b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methyl-3-furanyl)tetrasulfide 10V, Positive-QTOFsplash10-0296-0920000000-88fdf996bb3cfacf765e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methyl-3-furanyl)tetrasulfide 20V, Positive-QTOFsplash10-03di-1900000000-4093dd28c8a738d20e7c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-methyl-3-furanyl)tetrasulfide 40V, Positive-QTOFsplash10-03di-3900000000-bb03613848cbbc040bd92021-09-23Wishart LabView Spectrum
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
FooDB IDFDB015022
KNApSAcK IDNot Available
Chemspider ID21242874
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24832089
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1012481
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.. .