Record Information
Version1.0
Creation date2010-04-08 22:10:44 UTC
Update date2019-11-27 17:24:24 UTC
Primary IDFDB013480
Secondary Accession Numbers
  • FDB030365
Chemical Information
FooDB Name2-Vinyl-4H-1,3-dithiine
Description2-Vinyl-4H-1,3-dithiine, also known as 2-vdtii or 4H-1,3-dithiin, 2-ethenyl, belongs to the class of organic compounds known as dithiins. Dithiins are compounds comprising a dithiin ring, which is an unsaturated six-member heterocycle containing four carbon atoms, two sulfur atoms and two double bonds. 2-Vinyl-4H-1,3-dithiine is possibly neutral. 2-Vinyl-4H-1,3-dithiine is found, on average, in the highest concentration within soft-necked garlics. 2-Vinyl-4H-1,3-dithiine has also been detected, but not quantified in, garlics and onion-family vegetables. This could make 2-vinyl-4H-1,3-dithiine a potential biomarker for the consumption of these foods.
CAS Number80028-57-5
Structure
Thumb
Synonyms
SynonymSource
1-Ethyltridecyl 3-bromobenzoateHMDB
2-Ethenyl-4H-1,3-dithiinHMDB
2-Ethenyl-4H-1,3-dithiine, 9ciHMDB
2-VdtiiHMDB
2-Vinyl-(4H)-1,3-dithiineHMDB
2-Vinyl-4(H)-1,3-dithiinHMDB
2-Vinyl-4H-1,3-dithiinHMDB
2-Vinyl-4H-1,3-dithinHMDB
2-Vinyl-[4H]-1,3-dithinHMDB
3-Bromobenzoic acid, 3-pentadecyl esterHMDB
4H-1,3-Dithiin, 2-ethenylHMDB
1-ethyltridecyl 3-bromobenzoatebiospider
2-Ethenyl-4H-1,3-dithiine, 9CIdb_source
2-vinyl-[4H]-1,3-dithinbiospider
2-vinyl-4H-1,3-dithinbiospider
4H-1,3-Dithiin, 2-ethenyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP2.1ALOGPS
logP2.37ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.22 m³·mol⁻¹ChemAxon
Polarizability15.31 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H8S2
IUPAC name2-ethenyl-2,4-dihydro-1,3-dithiine
InChI IdentifierInChI=1S/C6H8S2/c1-2-6-7-4-3-5-8-6/h2-4,6H,1,5H2
InChI KeyXUKBDTUPIIADOP-UHFFFAOYSA-N
Isomeric SMILESC=CC1SCC=CS1
Average Molecular Weight144.258
Monoisotopic Molecular Weight144.006741636
Classification
Description belongs to the class of organic compounds known as dithiins. Dithiins are compounds comprising a dithiin ring, which is an unsaturated six-member heterocycle containing four carbon atoms, two sulfur atoms and two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDithiins
Sub ClassNot Available
Direct ParentDithiins
Alternative Parents
Substituents
  • 1,3-dithiin
  • Thioacetal
  • Thioenolether
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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 CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0076-9300000000-427ec03e23132d179c77View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-3e4031f35064cbb84c6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9400000000-3f55c8c9bcb5d7f640b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9200000000-b8c078f742906e31bf23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0k97-7900000000-d5450a6d81360c9060b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-4f1ad5366369dc5b28f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-63208c7fa296fbcdcd5aView in MoNA
ChemSpider ID117630
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID133337
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34901
CRC / DFC (Dictionary of Food Compounds) IDJCT66-V:JCT66-V
EAFUS IDNot Available
Dr. Duke ID2-VINYL-4H-1,3-DITHIIN|2-VINYL-1,3-DITHIIN|2-VINYL-1,3-DITHIINE|2-VINYL-4H-2,3-DITHIIN
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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 / Bioactivities
DescriptorIDDefinitionReference
anti aggregantDUKE
anti thrombotic50248 Drug that acts on blood and blood-forming organs and those that affect the hemostatic system.DUKE
hypocholesterolemicDUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
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).