ContaminantDB: S-2-Propenyl 2-propene-1-sulfonothioate

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:01:33 UTC

Update Date

2016-11-09 01:20:52 UTC

Accession Number

CHEM033236

Identification

Common Name

S-2-Propenyl 2-propene-1-sulfonothioate

Class

Small Molecule

Description

S-2-Propenyl 2-propene-1-sulfonothioate is found in onion-family vegetables. S-2-Propenyl 2-propene-1-sulfonothioate is a constituent of garlic (Allium sativum).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
S-2-Propenyl 2-propene-1-sulfonothioic acid	Generator
S-2-Propenyl 2-propene-1-sulphonothioate	Generator
S-2-Propenyl 2-propene-1-sulphonothioic acid	Generator
3-[(Prop-2-ene-1-sulphonyl)sulphanyl]prop-1-ene	HMDB

Chemical Formula

C₆H₁₀O₂S₂

Average Molecular Mass

178.272 g/mol

Monoisotopic Mass

178.012 g/mol

CAS Registry Number

Not Available

IUPAC Name

3-[(prop-2-ene-1-sulfonyl)sulfanyl]prop-1-ene

Traditional Name

3-[(prop-2-ene-1-sulfonyl)sulfanyl]prop-1-ene

SMILES

C=CCSS(=O)(=O)CC=C

InChI Identifier

InChI=1S/C6H10O2S2/c1-3-5-9-10(7,8)6-4-2/h3-4H,1-2,5-6H2

InChI Key

FKSYNVLOSJKCKH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfonyls. Sulfonyls are compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfonyls

Sub Class

Not Available

Direct Parent

Sulfonyls

Alternative Parents

Substituents

Sulfonyl
Allyl sulfur compound
Sulfenyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	1.29 g/L	ALOGPS
logP	0.97	ALOGPS
logP	1.53	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	-9.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	45.96 m³·mol⁻¹	ChemAxon
Polarizability	17.73 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0006-9200000000-f360f8dd182e020ca417	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	splash10-056r-2900000000-3b87ec156cbca7899930	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9200000000-49a83fdcc8e87c2e2197	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-fc374b838aa959346c09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-0900000000-1467f76f40e2aed193fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-4900000000-0e95e81490bda3ce20cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01pc-9300000000-0fe7a4fcbc8b2231f216	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-7900000000-4aa70ae067175258c619	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-9700000000-3bcfa70bde3a66ad6247	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-de912e11c30bca93bb8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9100000000-76dc3c8589d415e4c12d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-a890ff5751a31a7fd1c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-b20fc27cec3adfa93956	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

HMDB0039940

FooDB ID

FDB019602

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

30777386

ChEBI ID

Not Available

PubChem Compound ID

85776791

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.

S-2-Propenyl 2-propene-1-sulfonothioate (CHEM033236)

Structure for CHEM033236: S-2-Propenyl 2-propene-1-sulfonothioate