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, also known as 4-thia-2,5-heptadiene, 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 possibly neutral. Di-1-propenyl sulfide is a brown and savory tasting compound. Di-1-propenyl sulfide has been detected, but not quantified in, onion-family vegetables. This could make di-1-propenyl sulfide a potential biomarker for the consumption of these foods.
CAS Number33922-80-4
Structure
Thumb
Synonyms
SynonymSource
Di-1-propenyl sulphideGenerator
(1E)-1-[(1E)-1-Propenylsulfanyl]-1-propeneHMDB
1,1'-Thiobis-1-propene, 9ciHMDB
4-Thia-2,5-heptadieneHMDB
Di(1-propenyl) sulfideHMDB
(1E)-1-[(1E)-Prop-1-en-1-ylsulphanyl]prop-1-eneGenerator
1,1'-Thiobis-1-propene, 9CIdb_source
di(1-propenyl) sulfidebiospider
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 - Experimental
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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9100000000-4b1397ec1914924b099dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4900000000-8eedb02da962c2db8dcfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r6-9200000000-b868684ef84a6dc14205JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-748680e2f646185b2839JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3900000000-10510c49663a5bfddc76JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0229-9600000000-6f99dd9dda1d8f7701fdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00e9-9000000000-c9b827e6eafde0ecff60JSpectraViewer
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