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

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:45:27 UTC

Update Date

2016-11-09 01:18:46 UTC

Accession Number

CHEM028861

Identification

Common Name

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

Class

Small Molecule

Description

2-Vinyl-4H-1,3-dithiine is found in onion-family vegetables. 2-Vinyl-4H-1,3-dithiine is present in garlic (Allium sativum) and caucas (Allium victorialis) but not in onion or rakky

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Ethyltridecyl 3-bromobenzoate	HMDB
2-Ethenyl-4H-1,3-dithiin	HMDB
2-Ethenyl-4H-1,3-dithiine, 9ci	HMDB
2-Vdtii	HMDB
2-Vinyl-(4H)-1,3-dithiine	HMDB
2-Vinyl-4(H)-1,3-dithiin	HMDB
2-Vinyl-4H-1,3-dithiin	HMDB
2-Vinyl-4H-1,3-dithin	HMDB
2-Vinyl-[4H]-1,3-dithin	HMDB
3-Bromobenzoic acid, 3-pentadecyl ester	HMDB
4H-1,3-Dithiin, 2-ethenyl	HMDB

Chemical Formula

C₆H₈S₂

Average Molecular Mass

144.258 g/mol

Monoisotopic Mass

144.007 g/mol

CAS Registry Number

80028-57-5

IUPAC Name

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

Traditional Name

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

SMILES

C=CC1SCC=CS1

InChI Identifier

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

InChI Key

XUKBDTUPIIADOP-UHFFFAOYSA-N

Chemical Taxonomy

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0076-9300000000-427ec03e23132d179c77	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-3e4031f35064cbb84c6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9400000000-3f55c8c9bcb5d7f640b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9200000000-b8c078f742906e31bf23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0k97-7900000000-d5450a6d81360c9060b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-4f1ad5366369dc5b28f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-63208c7fa296fbcdcd5a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006x-5900000000-aee8163659956229a887	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-9400000000-990c5bd04132b963aca6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-9800000000-4bcdcb7bb21fc0af6075	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-3900000000-e3821642d6b887647ed2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-007a-9200000000-27e6f3875eaaa018745f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05g0-9000000000-f8425ec58d9ee201de03	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0034901

FooDB ID

FDB013480

Phenol Explorer ID

Not Available

KNApSAcK ID

C00058205

BiGG ID

Not Available

BioCyc ID

CPD-9295

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

117630

ChEBI ID

Not Available

PubChem Compound ID

133337

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

2-Vinyl-4H-1,3-dithiine (CHEM028861)

Structure for CHEM028861: 2-Vinyl-4H-1,3-dithiine