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Showing Compound Diethyl disulfide (FDB000727)

Record Information
Version1.0
Creation date2010-04-08 22:04:41 UTC
Update date2020-02-24 19:10:12 UTC
Primary IDFDB000727
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDiethyl disulfide
DescriptionDiethyl disulfide 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 a garlic, gassy, and greasy tasting compound. Diethyl disulfide has been detected, but not quantified in, cabbages (Brassica oleracea var. capitata) and fruits. This could make diethyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Diethyl disulfide.
CAS Number110-81-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Diethyl disulphideGenerator
1,1'-DithiodiethaneHMDB
1-(Ethyldisulfanyl)ethaneHMDB
3,4-DithiahexaneHMDB
Disulfide, diethylHMDB
Ethyl disulfide (8ci)HMDB
Ethyl disulphideHMDB
Ethyldisulfanyl-ethaneHMDB
EthyldithioethaneHMDB
(Ethyldisulphanyl)ethaneGenerator
Ethyl disulfide (8CI)biospider
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
Chemical FormulaC4H10S2
IUPAC name(ethyldisulfanyl)ethane
InChI IdentifierInChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3
InChI KeyCETBSQOFQKLHHZ-UHFFFAOYSA-N
Isomeric SMILESCCSSCC
Average Molecular Weight122.252
Monoisotopic Molecular Weight122.0223917
Classification
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 39.30%; H 8.24%; S 52.46%DFC
Melting Point-101.5 oC
Boiling PointBp11 46°DFC
Experimental Water Solubility0.3 mg/mL at 25 oCderived from experimental HLC data
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.99DFC
Refractive Indexn20D 1.5063DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDiethyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01t9-9100000000-bb92bc3d1e1c590e0a1fSpectrum
Predicted GC-MSDiethyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDiethyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3900000000-0b2ca2e11ed8d99f1e3f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03kc-9300000000-6811bbbe0cb8bc91a7ec2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fr-9000000000-39c811367a1c3b79493f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006x-9500000000-fe1bfc8202a054ebfe0d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-9100000000-a819b742173fd513de482016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-9100000000-f3b595b2c65c0f8e4f092016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08fr-9000000000-c0ebcdd8a2d95dad483d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-68f0b8c8ce385fddf5682021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-9000000000-d6fc250a749c0b4ddc822021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-9000000000-3009380d13405e81f4b12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-241d55dfd77f673958882021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-28bd05adf658a2383db12021-09-24View Spectrum
NMRNot Available
ChemSpider ID7786
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID8077
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29572
CRC / DFC (Dictionary of Food Compounds) IDBGJ15-Z:BGJ15-Z
EAFUS ID887
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1042351
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
gassy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ripe
  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.
greasy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  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