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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:24:52 UTC
Update Date2019-01-11 19:53:07 UTC
HMDB IDHMDB0037173
Secondary Accession Numbers
  • HMDB37173
Metabolite Identification
Common NameDi-2-thienyl disulfide
DescriptionMeat-like flavouring agent.
Structure
Data?1547236387
Synonyms
ValueSource
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
Chemical FormulaC8H6S4
Average Molecular Weight230.393
Monoisotopic Molecular Weight229.935232952
IUPAC Name2-(thiophen-2-yldisulfanyl)thiophene
Traditional Namedisulfide, 2-thienyl
CAS Registry Number6911-51-9
SMILES
S(SC1=CC=CS1)C1=CC=CS1
InChI Identifier
InChI=1S/C8H6S4/c1-3-7(9-5-1)11-12-8-4-2-6-10-8/h1-6H
InChI KeyYOLFWWMPGNMXFI-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as heteroaromatic compounds. These 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:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point56 - 57 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0059-9260000000-60ec2f75369ecf3dc805JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-1009984d984d5959c06aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-5061dcfad600a338b616JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001j-4980000000-f2d98e46e0f4cc676dfdJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-c3b84f7c01684a11f081JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0190000000-9a3ab3ca78e67f4b6c74JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9110000000-e66cd14befd5d026e2fcJSpectraViewer | MoNA
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
FoodDB IDFDB016169
KNApSAcK IDNot Available
Chemspider ID21832
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23347
PDB IDNot Available
ChEBI IDNot Available
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.. .