Record Information
Version1.0
Creation date2010-04-08 22:12:16 UTC
Update date2015-07-20 23:26:29 UTC
Primary IDFDB016169
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDi-2-thienyl disulfide
DescriptionDi-2-thienyl 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. Di-2-thienyl disulfide is an earthy, mushroom, and rubbery tasting compound. Based on a literature review very few articles have been published on Di-2-thienyl disulfide.
CAS Number6911-51-9
Structure
Thumb
Synonyms
SynonymSource
Di-2-thienyl disulphideGenerator
2,2'-Bis(thienyl) disulfideHMDB
2,2'-Dithiobis(thiophene)HMDB
2,2'-Dithiobis-thiopheneHMDB
2,2'-Dithiobisthiophene, 9ciHMDB
2,2'-Dithiodi-thiopheneHMDB
2,2'-DithiodithiopheneHMDB
2-(2-Thienyldisulfanyl)thiopheneHMDB
2-Thienyl disulfideHMDB
alpha,Alpha'-dithienyl disulfideHMDB
Bis(2-thienyl) disulphideHMDB
Bis(2-thienyl)disulfideHMDB
Disulfide, 2-thienylHMDB
Dithienyl disulfideHMDB
FEMA 3323HMDB
2-(Thiophen-2-yldisulphanyl)thiopheneGenerator
2,2'-Dithiobisthiophene, 9CIdb_source
Alpha,alpha'-dithienyl disulfidebiospider
bis(2-thienyl) disulphidebiospider
Thiophene, 2,2'-dithiobis-biospider
Thiophene, 2,2'-dithiodi-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.064 g/LALOGPS
logP4.24ALOGPS
logP4.47ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-8.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.99 m³·mol⁻¹ChemAxon
Polarizability22.27 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H6S4
IUPAC name2-(thiophen-2-yldisulfanyl)thiophene
InChI IdentifierInChI=1S/C8H6S4/c1-3-7(9-5-1)11-12-8-4-2-6-10-8/h1-6H
InChI KeyYOLFWWMPGNMXFI-UHFFFAOYSA-N
Isomeric SMILESS(SC1=CC=CS1)C1=CC=CS1
Average Molecular Weight230.393
Monoisotopic Molecular Weight229.935232952
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
  • Thiophene
  • Organic disulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 41.70%; H 2.62%; S 55.67%DFC
Melting PointMp 56-57°DFC
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-MSDi-2-thienyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0059-9260000000-60ec2f75369ecf3dc805Spectrum
Predicted GC-MSDi-2-thienyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-1009984d984d5959c06aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-5061dcfad600a338b616Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001j-4980000000-f2d98e46e0f4cc676dfdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-c3b84f7c01684a11f081Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0190000000-9a3ab3ca78e67f4b6c74Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9110000000-e66cd14befd5d026e2fcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-6bad4794a9d77e397a28Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0190000000-e97526ea6364b5a99ff6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bm-9600000000-72c9626caeea07003202Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-141c7e58c54b2a86639dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-141c7e58c54b2a86639dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9400000000-bbf1c68ba214eb0134cfSpectrum
NMRNot Available
ChemSpider ID21832
ChEMBL IDCHEMBL3185770
KEGG Compound IDNot Available
Pubchem Compound ID23347
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37173
CRC / DFC (Dictionary of Food Compounds) IDKOO64-L:KOO64-L
EAFUS ID3656
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035881
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
rubbery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom
  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