Record Information
Version1.0
Creation date2010-04-08 22:14:09 UTC
Update date2019-11-26 03:17:09 UTC
Primary IDFDB019137
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDiethyl trisulfide
DescriptionDiethyl trisulfide belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Diethyl trisulfide is a garlic, onion, and sulfurous tasting compound. Diethyl trisulfide has been detected, but not quantified in, several different foods, such as allia (Allium), cabbages (Brassica oleracea var. capitata), fruits, and garlics (Allium sativum). This could make diethyl trisulfide a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Diethyl trisulfide.
CAS Number3600-24-6
Structure
Thumb
Synonyms
SynonymSource
Diethyl trisulphideGenerator
1,3-DiethyltrisulfaneHMDB
3,4,5-TrithiaheptaneHMDB
Ethyl trisulfide, 8ciHMDB
Trisulfide, diethylHMDB
DiethyltrisulphaneGenerator
Ethyl trisulfide, 8CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP2.45ALOGPS
logP2.61ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.34 m³·mol⁻¹ChemAxon
Polarizability16.48 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H10S3
IUPAC namediethyltrisulfane
InChI IdentifierInChI=1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3
InChI KeyOPMRTBDRQRSNDN-UHFFFAOYSA-N
Isomeric SMILESCCSSSCC
Average Molecular Weight154.317
Monoisotopic Molecular Weight153.99446239
Classification
Description Belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic trisulfides
Sub ClassNot Available
Direct ParentOrganic trisulfides
Alternative Parents
Substituents
  • Organic trisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 31.13%; H 6.53%; S 62.34%DFC
Melting PointNot Available
Boiling PointBp3 81-83°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDiethyl trisulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01t9-9100000000-8e6768526118edc3057eSpectrum
Predicted GC-MSDiethyl trisulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDiethyl trisulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3900000000-9e77f036fbd078b389802016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9300000000-230d2083ae94988850682016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-9000000000-50cab9da9a5b2f2316dc2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3900000000-ac1f13d89474b58b6d8e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-9100000000-3ba7f1738ed70a36fcc22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-9200000000-aab2cce285eff4df8daa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-7bb8a41bd46f9b0ac8442021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-7b5fbe1040c4b5d271a22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-7089c36400c781c8da842021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-9300000000-c0816d7d7294434ddbd12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-9000000000-361c29efd6add0ad0bd72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fr-9000000000-73f64e9740bfe3a6adea2021-09-23View Spectrum
NMRNot Available
ChemSpider ID69588
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID77151
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39524
CRC / DFC (Dictionary of Food Compounds) IDLRF83-D:LRF83-D
EAFUS ID903
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1042421
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
sulfurous
  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.
onion
  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