Record Information
Version1.0
Creation date2010-04-08 22:08:02 UTC
Update date2015-07-20 22:21:15 UTC
Primary IDFDB008326
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDiethyl sulfide
DescriptionFood additive listed in the EAFUS Food Additive Database (Jan 2001). Found in various foods and brandies. Food flavour ingredient Diethyl sulfide is a clear flammable chemical compound with a pungent garlic-like odor. It has the chemical formula C4H10S. It is prepared by treating ethanol with concentrated sulfuric acid, partially neutralizing the new solution with sodium carbonate, then distilling the resulting sodium ethyl sulfate in a solution containing potassium sulfide.
CAS Number352-93-2
Structure
Thumb
Synonyms
SynonymSource
(C2H5)2SChEBI
1,1'-ThiobisethaneChEBI
1-(Ethylsulfanyl)ethaneChEBI
3-ThiapentaneChEBI
Diethyl sulphideChEBI
Diethyl thioetherChEBI
DiethylthioetherChEBI
Ethyl monosulfideChEBI
Ethyl sulfideChEBI
Ethyl thioetherChEBI
EthylthioethaneChEBI
Thioethyl etherChEBI
1-(Ethylsulphanyl)ethaneGenerator
Ethyl monosulphideGenerator
Ethyl sulphideGenerator
EthylsulphanylethaneHMDB
(C2-C7) AlkyldisulfidesHMDB
1,1'-Thiobis-ethaneHMDB
1,1'-Thiobisethane, 9ciHMDB
1,1'-ThiodiethaneHMDB
1,1-ThiobisethaneHMDB
DiethylsulfidHMDB
Disulfides, C2-7-alkylHMDB
Ethyl sulfide, 8ciHMDB
Ethylsulfanyl-ethaneHMDB
FEMA 3825HMDB
SulfodorHMDB
Diethyl sulfideGenerator
1,1'-Thiobisethane, 9CIdb_source
1,1'-thiodiethanebiospider
Diethyl sulfide [UN2375] [Flammable liquid]biospider
Ethane, 1,1'-thiobis-biospider
Ethyl sulfide, 8CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility1.87 g/LALOGPS
logP2.46ALOGPS
logP1.73ChemAxon
logS-1.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.49 m³·mol⁻¹ChemAxon
Polarizability11.27 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H10S
IUPAC name(ethylsulfanyl)ethane
InChI IdentifierInChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3
InChI KeyLJSQFQKUNVCTIA-UHFFFAOYSA-N
Isomeric SMILESCCSCC
Average Molecular Weight90.187
Monoisotopic Molecular Weight90.05032101
Classification
Description belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.27%; H 11.18%; S 35.55%DFC
Melting PointFp -102.05°DFC
Boiling PointBp 92°DFC
Experimental Water Solubility3.13 mg/mL at 20 oCVALVANI,SC et al. (1981)
Experimental logP1.95HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.84DFC
Refractive Indexn20D 1.4423DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01td-9000000000-fb34a415a646adff1023View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004j-9000000000-87e7e650df07337181feView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01td-9000000000-fb34a415a646adff1023View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004j-9000000000-87e7e650df07337181feView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9000000000-c1cf7f94f3f47a4afea0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-556b177bf33cf0258b7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-9000000000-482af8d98c0e4171d25bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-9000000000-9c73d4627a0095a0aa5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01p9-9000000000-ac79f1f14670db0d41c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dr-9000000000-9184a2afd025c40f3096View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9000000000-41d52b032f01c7d5d413View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID9233
ChEMBL IDCHEMBL117181
KEGG Compound IDC02272
Pubchem Compound ID9609
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31666
CRC / DFC (Dictionary of Food Compounds) IDDGJ65-K:DGJ65-K
EAFUS ID900
Dr. Duke IDDIETHYLSULFIDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1042391
SuperScent IDNot Available
Wikipedia IDDiethyl_sulfide
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
ethereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).