DIETHYL DISULFIDE (CHEM005324)

Record Information
Version1.0
Creation Date2016-05-19 02:00:37 UTC
Update Date2026-08-22 15:33:16 UTC
Accession NumberCHEM005324
Identification
Common NameDIETHYL DISULFIDE
ClassSmall Molecule
Description
Diethyl disulfide is found in fruits. Diethyl disulfide is present in durian frui
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
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 Mass122.252 g/mol
Monoisotopic Mass122.022 g/mol
CAS Registry Number110-81-6
IUPAC Name(ethyldisulfanyl)ethane
Traditional Namediethyl disulfide
SMILESCCSSCC
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0029572
FooDB IDFDB000727
Phenol Explorer IDNot Available
KNApSAcK IDC00050438
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID7786
ChEBI IDNot Available
PubChem Compound ID8077
Kegg Compound IDNot Available
YMDB IDYMDB01671
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.