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Identification
YMDB IDYMDB01671
NameDiethyldisulfide
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
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.
Structure
Thumb
Synonyms
  • 1-(Ethyldisulfanyl)ethane
  • 1-(ethyldithio)ethane
  • 3, 4-Dithiahexane
  • 3,4-Dithiahexane
  • Diethyl disulfide
  • Diethyl disulphide
  • Diethyldisulfid
  • Disulfide, diethyl
  • Ethyl disulfide
  • Ethyldithioethane
  • 1,1'-Dithiodiethane
  • Ethyl disulfide (8ci)
  • Ethyl disulphide
  • Ethyldisulfanyl-ethane
  • (Ethyldisulphanyl)ethane
CAS number110-81-6
WeightAverage: 122.252
Monoisotopic: 122.0223917
InChI KeyCETBSQOFQKLHHZ-UHFFFAOYSA-N
InChIInChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3
IUPAC Name(ethyldisulfanyl)ethane
Traditional IUPAC Namediethyl disulfide
Chemical FormulaC4H10S2
SMILESCCSSCC
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
Physical Properties
StateLiquid
Charge0
Melting point-101.5 °C
Experimental Properties
PropertyValueReference
Water Solubility0.3 mg/mL at 25 oC [derived from experimental HLC data]PhysProp
LogPNot AvailablePhysProp
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic PropertiesNot Available
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9100000000-bb92bc3d1e1c590e0a1fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3900000000-0b2ca2e11ed8d99f1e3fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03kc-9300000000-6811bbbe0cb8bc91a7ecJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fr-9000000000-39c811367a1c3b79493fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006x-9500000000-fe1bfc8202a054ebfe0dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-9100000000-a819b742173fd513de48JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-9100000000-f3b595b2c65c0f8e4f09JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08fr-9000000000-c0ebcdd8a2d95dad483dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-68f0b8c8ce385fddf568JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-9000000000-d6fc250a749c0b4ddc82JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-9000000000-3009380d13405e81f4b1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-241d55dfd77f67395888JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-28bd05adf658a2383db1JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-01t9-9000000000-44976a93f7f37c21eb60JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB0029572
Pubchem Compound ID8077
Kegg IDNot Available
ChemSpider ID7786
FOODB IDFDB000727
Wikipedia IDNot Available
BioCyc IDNot Available