ContaminantDB: ALLYL METHYL DISULFIDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:53:25 UTC

Update Date

2016-11-09 01:09:24 UTC

Accession Number

CHEM004659

Identification

Common Name

ALLYL METHYL DISULFIDE

Class

Small Molecule

Description

An organic disulfide having allyl and methyl as the two organic groups.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Methyldisulfanyl)-1-propene	ChEBI
3-(Methyldithio)prop-1-ene	ChEBI
4,5-Dithia-1-hexene	ChEBI
Allyl methyl disulphide	ChEBI
Methyl allyl disulfide	ChEBI
Methylallyl disulphide	ChEBI
Allyl methyl disulfide	Kegg
3-(Methyldisulphanyl)-1-propene	Generator
Methyl allyl disulphide	Generator
Methylallyl disulfide	Generator
Methyl 2-propenyl disulphide	Generator
Methyl 2-propenyl disulfide	ChEBI
2-Propenylmethyldisulfide	HMDB
3-(Methyldisulfanyl)prop-1-ene	HMDB
Disulfide, allyl methyl	HMDB
Disulfide, methyl 2-propenyl	HMDB
FEMA 3127	HMDB

Chemical Formula

C₄H₈S₂

Average Molecular Mass

120.236 g/mol

Monoisotopic Mass

120.007 g/mol

CAS Registry Number

2179-58-0

IUPAC Name

3-(methyldisulfanyl)prop-1-ene

Traditional Name

allyl methyl disulfide

SMILES

CSSCC=C

InChI Identifier

InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3

InChI Key

XNZOTQPMYMCTBZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Allyl sulfur compounds

Sub Class

Not Available

Direct Parent

Allyl sulfur compounds

Alternative Parents

Substituents

Allyl sulfur compound
Dialkyldisulfide
Organic disulfide
Sulfenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic disulfide (CHEBI:6854 )

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	0.66 g/L	ALOGPS
logP	1.82	ALOGPS
logP	2.06	ChemAxon
logS	-2.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	36.28 m³·mol⁻¹	ChemAxon
Polarizability	13 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006x-9400000000-b22656c2fc50d291c433	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006x-9400000000-b22656c2fc50d291c433	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-3fa975297f7692e3fe54	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-00di-2900000000-e03c0f5ea97b029207c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9100000000-abe867e9c4013484ac4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-e7405b22a930dc4a3b78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-7900000000-a33d414c2259e6db3436	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dm-9000000000-d315cbc5a8b4f1c41d66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-d7971f432840cb9b5c5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004m-9000000000-ef96b828ac069c1341a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-b8ccb9f6306766cb8e14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-1d58e6810a052e42af36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00b9-9000000000-9af83ce6d3c6853ffc90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fr-9000000000-06ae20f4fc773ea95001	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000g-9000000000-78aa2b9636ad8c22c806	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00dl-9400000000-856243b0edb1ecdb248c	Spectrum