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Showing Compound 2-Vinyl-4H-1,3-dithiine (FDB013480)

Record Information
Version1.0
Creation date2010-04-08 22:10:44 UTC
Update date2025-11-18 23:45:06 UTC
Primary IDFDB013480
Secondary Accession Numbers
  • FDB030365
Chemical Information
FooDB Name2-Vinyl-4H-1,3-dithiine
Description2-Vinyl-4H-1,3-dithiine 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 found, on average, in the highest concentration within soft-necked garlics (Allium sativum L. var. sativum). 2-Vinyl-4H-1,3-dithiine has also been detected, but not quantified in, several different foods, such as red onion, garden onion (var.), garlics (Allium sativum), welsh onions (Allium fistulosum), and onion-family vegetables. This could make 2-vinyl-4H-1,3-dithiine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Vinyl-4H-1,3-dithiine.
CAS Number80028-57-5
Structure
Thumb
MOLSDFPDBSMILESInChI
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Vinyl-4H-1,3-dithiine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0076-9300000000-427ec03e23132d179c77Spectrum
Predicted GC-MS2-Vinyl-4H-1,3-dithiine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-3e4031f35064cbb84c6c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9400000000-3f55c8c9bcb5d7f640b82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9200000000-b8c078f742906e31bf232016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0k97-7900000000-d5450a6d81360c9060b72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-4f1ad5366369dc5b28f92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-63208c7fa296fbcdcd5a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006x-5900000000-aee8163659956229a8872021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-9400000000-990c5bd04132b963aca62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9800000000-4bcdcb7bb21fc0af60752021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3900000000-e3821642d6b887647ed22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007a-9200000000-27e6f3875eaaa018745f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05g0-9000000000-f8425ec58d9ee201de032021-09-24View Spectrum
NMRNot Available
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-aggregantAn agent that prevents platelet aggregation, reducing blood clot formation. Its biological role is to inhibit platelet activation, and its therapeutic applications include preventing thrombosis and stroke. Key medical uses include treating cardiovascular diseases, such as myocardial infarction and atrial fibrillation, and managing conditions that increase the risk of blood clots.DUKE
Anti thrombotic50248 An agent that prevents blood clot formation, reducing the risk of thrombosis. Its biological role is to inhibit platelet aggregation and blood coagulation. Therapeutically, it is used to prevent and treat conditions such as stroke, heart attack, and deep vein thrombosis, as well as to manage atrial fibrillation and peripheral artery disease.DUKE
HypocholesterolemicAn agent that lowers cholesterol levels in the blood, playing a crucial role in preventing cardiovascular disease. Therapeutically, it is used to manage hyperlipidemia and reduce the risk of heart disease, with key medical applications including the treatment of high cholesterol, atherosclerosis, and coronary artery disease.DUKE
Pesticide25944 An agent that kills or repels pests, playing a biological role in controlling insect, weed, and fungal populations. Therapeutically, pesticides have limited applications, but some are used to treat ectoparasitic infestations, such as lice and scabies. Key medical uses include topical treatments for head lice and scabies, highlighting their role in managing parasitic infections.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).