ContaminantDB: 2-Propene-1-sulfinothiocic-acids 2-propenyl ester

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:18:52 UTC

Update Date

2026-05-14 19:12:50 UTC

Accession Number

CHEM025308

Identification

Common Name

2-Propene-1-sulfinothiocic-acids 2-propenyl ester

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

PFAS
Phytotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Propene-1-sulfinothioic acid S-2-propenyl ester	ChEBI
Thio-2-propene-1-sulfinic acid S-allyl ester	ChEBI
2-Propene-1-sulfinothioate S-2-propenyl ester	Generator
2-Propene-1-sulphinothioate S-2-propenyl ester	Generator
2-Propene-1-sulphinothioic acid S-2-propenyl ester	Generator
Thio-2-propene-1-sulfinate S-allyl ester	Generator
Thio-2-propene-1-sulphinate S-allyl ester	Generator
Thio-2-propene-1-sulphinic acid S-allyl ester	Generator
2-Propene-1-sulfinic acid, thio-, S-allyl ester	HMDB
2-Propene-1-sulfinothioic acid, S-2-propenyl ester	HMDB
2-Propene-1-sulfinothioic acid, S-2-propenyl ester (9ci)	HMDB
Allimin	HMDB, MeSH
Allitridi	HMDB
Allylthiosulfinate	HMDB, MeSH
Allylthiosulphinic acid allyl ester	HMDB
Dadso	HMDB
Diallyl disulfide-oxide	HMDB, MeSH
Diallyl thiosulfinate	HMDB
Diallyldisulfid-S-oxid	HMDB
S-2-Propenyl 2-propene-1-sulfinothioate, 9ci	HMDB
S-Allyl 2-propene-1-sulfinothioate	HMDB
S-Allyl acrylo-1-sulphinothioate	HMDB
S-Allyl prop-2-ene-1-sulfinothioate	HMDB
S-Prop-2-en-1-yl prop-2-ene-1-sulfinothioate	HMDB

Chemical Formula

C₆H₁₀OS₂

Average Molecular Mass

162.273 g/mol

Monoisotopic Mass

162.017 g/mol

CAS Registry Number

539-86-6

IUPAC Name

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

Traditional Name

allicin

SMILES

C=CCSS(=O)CC=C

InChI Identifier

InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2

InChI Key

JDLKFOPOAOFWQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Thiosulfinic acid esters

Sub Class

Not Available

Direct Parent

Thiosulfinic acid esters

Alternative Parents

Substituents

Thiosulfinic acid ester
Allyl sulfur compound
Sulfenyl compound
Sulfinyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

sulfoxide (CHEBI:28411 )
botanical anti-fungal agent (CHEBI:28411 )
an organosulfur compound (CPD-9275 )

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	6.13 g/L	ALOGPS
logP	1.16	ALOGPS
logP	2.02	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	44.93 m³·mol⁻¹	ChemAxon
Polarizability	17.01 Å³	ChemAxon
Number of Rings	0	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	splash10-006x-9100000000-afcc42c2c1bd90b0e384	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-03di-5900000000-c7e9724fe1ff5ad98c3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03k9-9700000000-734a318e76fb991aae76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9500000000-31a6285b63158ade86a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0096-9000000000-554fb97cc2ab4464f948	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0229-1900000000-a892e3c38e5a1381bfd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-8900000000-5679f84e236fe52171f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000l-9100000000-938b07f1d7929cac2c10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-cab08c5e5fb2515b21e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-783053aa8c1ac33a048a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-38be7df051153b3a0b98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-41d89692da06c3b22ce4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-5573a83f7ab84f282f3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00du-9000000000-04d80516e1e44b95f899	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum