ContaminantDB: ALLYL METHYL TRISULFIDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:53:26 UTC

Update Date

2016-11-09 01:09:24 UTC

Accession Number

CHEM004660

Identification

Common Name

ALLYL METHYL TRISULFIDE

Class

Small Molecule

Description

Methyl 2-propenyl trisulfide is found in onion-family vegetables. Methyl 2-propenyl trisulfide is a constituent of Allium sativum (garlic oil) and other Allium species

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Methyl 2-propenyl trisulphide	Generator
MATS	MeSH
Methyl allyl trisulphide	MeSH
Methylallyl trisulfide	MeSH
Trisulfide methyl 2-propenyl	MeSH
1-Allyl-3-methyltrisulfane	HMDB
4,5,6-Trithia-1-heptene	HMDB
Allyl methyl trisulfide	HMDB
Allyl methyl trisulphide	HMDB
Methyl allyl trisulfide	HMDB
Trisulfide, allyl methyl	HMDB
Trisulfide, methyl 2-propenyl	HMDB
1-Methyl-3-(prop-2-en-1-yl)trisulphane	Generator

Chemical Formula

C₄H₈S₃

Average Molecular Mass

152.301 g/mol

Monoisotopic Mass

151.979 g/mol

CAS Registry Number

34135-85-8

IUPAC Name

1-methyl-3-(prop-2-en-1-yl)trisulfane

Traditional Name

methyl allyl trisulfide

SMILES

CSSSCC=C

InChI Identifier

InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3

InChI Key

JGMPRNFEEAJLAJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Organic trisulfides

Sub Class

Not Available

Direct Parent

Organic trisulfides

Alternative Parents

Substituents

Organic trisulfide
Allyl sulfur compound
Sulfenyl compound
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	0.33 g/L	ALOGPS
logP	1.87	ALOGPS
logP	2.65	ChemAxon
logS	-2.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	42.04 m³·mol⁻¹	ChemAxon
Polarizability	15.78 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	splash10-0006-9100000000-ae9a71c3d91afbbc79da	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	splash10-0udi-4900000000-db02fca3fa18adf84e79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9300000000-38b4ec4a57b69fc3863e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9000000000-080156b99853bb695175	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3900000000-611a7276b57cdb5fd19b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udj-9500000000-b039a9c0a06986c4d1a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0w39-9500000000-8f5ef728b30f6000bcd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-5900000000-6a63cf51a5c5ec679b18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-9000000000-c54f234b26086f552e4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03fr-9100000000-2c27aba0c7002c9e3286	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fi0-9400000000-e1d32f705e1b8ff61680	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0096-9100000000-47872fa55aab61139d10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9000000000-5e7de81c8002b62df306	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

HMDB0034416

FooDB ID

FDB012813

Phenol Explorer ID

Not Available

KNApSAcK ID

C00054679

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

55787

ChEBI ID

Not Available

PubChem Compound ID

61926

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.

ALLYL METHYL TRISULFIDE (CHEM004660)

Structure for CHEM004660: ALLYL METHYL TRISULFIDE