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Bis(2-furanylmethyl) disulfide (FDB001276)

Record Information
Version1.0
Creation date2010-04-08 22:04:54 UTC
Update date2019-11-26 02:56:13 UTC
Primary IDFDB001276
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBis(2-furanylmethyl) disulfide
DescriptionBis(2-furanylmethyl) disulfide 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-furanylmethyl) disulfide is a cabbage, chicken, and coffee tasting compound. Bis(2-furanylmethyl) disulfide has been detected, but not quantified in, several different foods, such as chickens (Gallus gallus), breakfast cereal, robusta coffees (Coffea canephora), domestic pigs (Sus scrofa domestica), and anatidaes (Anatidae). This could make bis(2-furanylmethyl) disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Bis(2-furanylmethyl) disulfide.
CAS Number4437-20-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.044 g/LALOGPS
logP3.22ALOGPS
logP2.41ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.28 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity61.32 m³·mol⁻¹ChemAxon
Polarizability23.77 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H10O2S2
IUPAC name2-({[(furan-2-yl)methyl]disulfanyl}methyl)furan
InChI IdentifierInChI=1S/C10H10O2S2/c1-3-9(11-5-1)7-13-14-8-10-4-2-6-12-10/h1-6H,7-8H2
InChI KeyCBJPZHSWLMJQRI-UHFFFAOYSA-N
Isomeric SMILESC(SSCC1=CC=CO1)C1=CC=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
  • Dialkyldisulfide
  • 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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 53.07%; H 4.45%; O 14.14%; S 28.34%DFC
Melting PointMp 10-11°DFC
Boiling PointBp0.5 112-115°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 1.23DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSBis(2-furanylmethyl) disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9100000000-695c41cfbd193f9ee2dbSpectrum
Predicted GC-MSBis(2-furanylmethyl) disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0190000000-6513dfd7ccc2c0fe27812016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-1970000000-54dc2e0918efabb6ff5b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03yi-8900000000-1e716c0c77cceaca9d0e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-d789644f67b7bbc21aac2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1910000000-c5a98e6d0877a6f503c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01pc-9610000000-433edcf7998fe872054f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1950000000-705199837ef47f0e21f42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-9710000000-a03ce2925906065ebc792021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9100000000-d7bd21f6b85214e3f06f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-914fd82d32599c15e5e22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2900000000-d90a11ec6203520f359e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-9300000000-0c1cf1cfab4f950b5b962021-09-24View Spectrum
NMRNot Available
ChemSpider ID19306
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID20499
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29988
CRC / DFC (Dictionary of Food Compounds) IDBYD00-J:BYD00-J
EAFUS ID1062
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1021291
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.
coffee
  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.
chicken
  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.
onion
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cabbage
  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