Back to Compounds

Di-1-propenyl sulfide (FDB019949)

Record Information
Version1.0
Creation date2010-04-08 22:14:42 UTC
Update date2019-11-26 03:18:09 UTC
Primary IDFDB019949
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDi-1-propenyl sulfide
DescriptionDi-1-propenyl sulfide belongs to the class of organic compounds known as thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1. Di-1-propenyl sulfide is a brown and savory tasting compound. Di-1-propenyl sulfide has been detected, but not quantified in, several different foods, such as onion-family vegetables, red onion, green onion, garden onion (var.), and welsh onions (Allium fistulosum). This could make di-1-propenyl sulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Di-1-propenyl sulfide.
CAS Number33922-80-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.67 g/LALOGPS
logP3.58ALOGPS
logP2.23ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.11 m³·mol⁻¹ChemAxon
Polarizability13.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H10S
IUPAC name(1E)-1-[(1E)-prop-1-en-1-ylsulfanyl]prop-1-ene
InChI IdentifierInChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-6H,1-2H3/b5-3+,6-4+
InChI KeyRJDJXOBGMMKPMH-GGWOSOGESA-N
Isomeric SMILESC\C=C\S\C=C\C
Average Molecular Weight114.209
Monoisotopic Molecular Weight114.05032101
Classification
Description Belongs to the class of organic compounds known as thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassThioenol ethers
Direct ParentThioenol ethers
Alternative Parents
Substituents
  • Thioenolether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.10%; H 8.82%; S 28.08%DFC
Melting PointNot Available
Boiling PointBp28 60-61°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.9DFC
Refractive Indexn20D 1.5112DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDi-1-propenyl sulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-9100000000-4b1397ec1914924b099dSpectrum
Predicted GC-MSDi-1-propenyl sulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4900000000-8eedb02da962c2db8dcf2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r6-9200000000-b868684ef84a6dc142052017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-748680e2f646185b28392017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3900000000-10510c49663a5bfddc762017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0229-9600000000-6f99dd9dda1d8f7701fd2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00e9-9000000000-c9b827e6eafde0ecff602017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0229-9600000000-227a814b7fbf801be7732021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-51f2a7fa602040d6b73e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05gi-9000000000-aea1a7e0d27cbd7432f62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01dl-9400000000-340c2c3b911ffb891f192021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-9000000000-aeee55aa71e9ac200b232021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9000000000-01921b33fec3b1f6a9092021-09-24View Spectrum
NMRNot Available
ChemSpider ID4521275
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5370448
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40234
CRC / DFC (Dictionary of Food Compounds) IDMGY56-A:MGY56-A
EAFUS ID3174
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1594661
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
savory
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
brown
  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