You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:13 UTC
Update Date2020-02-26 21:43:57 UTC
HMDB IDHMDB0029572
Secondary Accession Numbers
  • HMDB29572
Metabolite Identification
Common NameDiethyl disulfide
DescriptionDiethyl disulfide, also known as 1,1'-dithiodiethane or 3,4-dithiahexane, belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Diethyl disulfide is possibly neutral. Diethyl disulfide is a garlic, gassy, and greasy tasting compound. Outside of the human body, Diethyl disulfide has been detected, but not quantified in, cabbages and fruits. This could make diethyl disulfide a potential biomarker for the consumption of these foods.
Structure
Data?1582753437
Synonyms
ValueSource
Diethyl disulphideGenerator
1,1'-DithiodiethaneHMDB
1-(Ethyldisulfanyl)ethaneHMDB
3,4-DithiahexaneHMDB
Disulfide, diethylHMDB
Ethyl disulfide (8ci)HMDB
Ethyl disulphideHMDB
Ethyldisulfanyl-ethaneHMDB
EthyldithioethaneHMDB
(Ethyldisulphanyl)ethaneGenerator
Chemical FormulaC4H10S2
Average Molecular Weight122.252
Monoisotopic Molecular Weight122.0223917
IUPAC Name(ethyldisulfanyl)ethane
Traditional Namediethyl disulfide
CAS Registry Number110-81-6
SMILES
CCSSCC
InChI Identifier
InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3
InChI KeyCETBSQOFQKLHHZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-101.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.3 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.79 g/LALOGPS
logP2.44ALOGPS
logP2.01ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.59 m³·mol⁻¹ChemAxon
Polarizability13.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9100000000-bb92bc3d1e1c590e0a1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3900000000-0b2ca2e11ed8d99f1e3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03kc-9300000000-6811bbbe0cb8bc91a7ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fr-9000000000-39c811367a1c3b79493fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006x-9500000000-fe1bfc8202a054ebfe0dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-9100000000-a819b742173fd513de48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-9100000000-f3b595b2c65c0f8e4f09Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB000727
KNApSAcK IDNot Available
Chemspider ID7786
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8077
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .