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Showing Compound 3,3'-Dithiobis[2-methylfuran] (FDB019913)

Record Information
Version1.0
Creation date2010-04-08 22:14:40 UTC
Update date2019-11-26 03:18:02 UTC
Primary IDFDB019913
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3,3'-Dithiobis[2-methylfuran]
Description3,3'-Dithiobis[2-methylfuran], also known as bis(2-methyl-3-furanyl) disulfide or 3,3'-dithio-2,2'-dimethyldifuran, 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. 3,3'-Dithiobis[2-methylfuran] is a meaty, onion, and roasted tasting compound. 3,3'-Dithiobis[2-methylfuran] has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 3,3'-dithiobis[2-methylfuran] a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3,3'-Dithiobis[2-methylfuran].
CAS Number28588-75-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1,2-Bis(2-methylfuran-3-yl)disulfaneChEBI
2-Methyl-3-[(2-methylfuran-3-yl)disulfanyl]furanChEBI
3,3'-Dithio-2,2'-dimethyldifuranChEBI
3,3'-Dithiobis(2-methylfuran)ChEBI
Bis(2-methyl-3-furanyl) disulfideChEBI
Bis(2-methyl-3-furyl) disulfideChEBI
Bis(2-methyl-3-furyl)disulphideChEBI
FEMA 3259ChEBI
1,2-Bis(2-methylfuran-3-yl)disulphaneGenerator
2-Methyl-3-[(2-methylfuran-3-yl)disulphanyl]furanGenerator
Bis(2-methyl-3-furanyl) disulphideGenerator
Bis(2-methyl-3-furyl) disulphideGenerator
Bis(2-methyl-3-furyl)disulfideGenerator
2-Methyl-3-furyl disulfideHMDB
3,3'-Dithiobis(2-methyl-furanHMDB
3,3'-Dithiobis[2-methyl-furanHMDB
Bis(2-methyl-3-furyi)-disulfideHMDB
Bis(2-methylfuryl) disulfideHMDB
Bis-(2-methyl-3-furyl)-disulphideHMDB
Bis-(2-methylfuryl-3-) disulfideHMDB
Bis-[(2-methylfuryl-3)] disulfideHMDB
bis-(2-methyl-3-furyl)-disulphidebiospider
bis-(2-Methylfuryl-3-) disulfidebiospider
bis-[(2-Methylfuryl-3)] disulfidebiospider
Bis(2-methyl-3-furyI)-disulfidebiospider
bis(2-methyl-3-furyl) disulphidebiospider
bis(2-methylfuryl) disulfidebiospider
Furan, 3,3'-dithiobis(2-methyl-biospider
Furan, 3,3'-dithiobis[2-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP3.81ALOGPS
logP3.25ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.28 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity57.79 m³·mol⁻¹ChemAxon
Polarizability22.26 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H10O2S2
IUPAC name2-methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan
InChI IdentifierInChI=1S/C10H10O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3-6H,1-2H3
InChI KeyOHDFENKFSKIFBJ-UHFFFAOYSA-N
Isomeric SMILESCC1=C(SSC2=C(C)OC=C2)C=CO1
Average Molecular Weight226.315
Monoisotopic Molecular Weight226.012220944
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

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.07%; H 4.45%; O 14.14%; S 28.34%DFC
Melting PointNot Available
Boiling PointBp0.15 90°DFC
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-MS3,3'-Dithiobis[2-methylfuran], non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-2910000000-cdb4efbaa82b9b108b49Spectrum
Predicted GC-MS3,3'-Dithiobis[2-methylfuran], non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,3'-Dithiobis[2-methylfuran], non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0290000000-0dc77ae1e33b5f290c532016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0490000000-32873febf58206c305752016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-044r-9400000000-46d9a0378ccfe9acc9982016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-c4dd5de4fdc36365c5662016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2920000000-3f3cbd8e03c0bc7e3e552016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0900000000-9e29374b2b2440aa28b92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03xr-0910000000-95917524accec18b63932021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xr-3900000000-0cfc6df2cbe67dc0f0582021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-6900000000-505d9ee1f301e572bdfa2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-b593a34adf581c3d9d542021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-9700000000-6bf8cd06aa54ed8a91872021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-9500000000-ed12606a67618ad88e932021-09-24View Spectrum
NMRNot Available
ChemSpider ID459081
ChEMBL IDCHEMBL3185064
KEGG Compound IDNot Available
Pubchem Compound ID526624
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40201
CRC / DFC (Dictionary of Food Compounds) IDMFW30-X:MFW30-X
EAFUS ID343
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID28588-75-2
GoodScent IDrw1035721
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
roasted meat
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
scallion
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfury
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roastedmeat
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference