AFCDB: 2-Vinyl-4H-1,3-dithiine (FDB013480)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:44 UTC

Update date

2019-11-26 03:08:29 UTC

Primary ID

FDB013480

Secondary Accession Numbers

FDB030365

Chemical Information

FooDB Name

2-Vinyl-4H-1,3-dithiine

Description

2-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 Number

80028-57-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	2.1	ALOGPS
logP	2.37	ChemAxon
logS	-3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	43.22 m³·mol⁻¹	ChemAxon
Polarizability	15.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H8S2

IUPAC name

2-ethenyl-2,4-dihydro-1,3-dithiine

InChI Identifier

InChI=1S/C6H8S2/c1-2-6-7-4-3-5-8-6/h2-4,6H,1,5H2

InChI Key

XUKBDTUPIIADOP-UHFFFAOYSA-N

Isomeric SMILES

C=CC1SCC=CS1

Average Molecular Weight

144.258

Monoisotopic Molecular Weight

144.006741636

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dithiins

Sub Class

Not Available

Direct Parent

Dithiins

Alternative Parents

Substituents

1,3-dithiin
Thioacetal
Thioenolether
Dialkylthioether
Thioether
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

an organosulfur compound (CPD-9295 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Vinyl-4H-1,3-dithiine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0076-9300000000-427ec03e23132d179c77	Spectrum
Predicted GC-MS	2-Vinyl-4H-1,3-dithiine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-3e4031f35064cbb84c6c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9400000000-3f55c8c9bcb5d7f640b8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9200000000-b8c078f742906e31bf23	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0k97-7900000000-d5450a6d81360c9060b7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-4f1ad5366369dc5b28f9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-63208c7fa296fbcdcd5a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006x-5900000000-aee8163659956229a887	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-9400000000-990c5bd04132b963aca6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-9800000000-4bcdcb7bb21fc0af6075	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-3900000000-e3821642d6b887647ed2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-007a-9200000000-27e6f3875eaaa018745f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05g0-9000000000-f8425ec58d9ee201de03	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

117630

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

133337

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34901

CRC / DFC (Dictionary of Food Compounds) ID

JCT66-V:JCT66-V

EAFUS ID

Not Available

Dr. Duke ID

2-VINYL-4H-1,3-DITHIIN|2-VINYL-1,3-DITHIIN|2-VINYL-1,3-DITHIINE|2-VINYL-4H-2,3-DITHIIN

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
anti aggregant			DUKE
anti thrombotic	50248	Drug that acts on blood and blood-forming organs and those that affect the hemostatic system.	DUKE
hypocholesterolemic			DUKE
pesticide	25944	Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

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

Structure for FDB013480 (2-Vinyl-4H-1,3-dithiine)