ContaminantDB: (-)-1-Methylpropyl 1-propenyl disulfide

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:29:11 UTC

Update Date

2016-11-09 01:18:42 UTC

Accession Number

CHEM028475

Identification

Common Name

(-)-1-Methylpropyl 1-propenyl disulfide

Class

Small Molecule

Description

(-)-1-Methylpropyl 1-propenyl disulfide is found in green vegetables. (-)-1-Methylpropyl 1-propenyl disulfide is a constituent of Ferula assa-foetida (asafoetida)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(-)-1-Methylpropyl 1-propenyl disulphide	Generator
2-[(1E)-Prop-1-en-1-yldisulphanyl]butane	HMDB

Chemical Formula

C₇H₁₄S₂

Average Molecular Mass

162.316 g/mol

Monoisotopic Mass

162.054 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-[(1E)-prop-1-en-1-yldisulfanyl]butane

Traditional Name

2-[(1E)-prop-1-en-1-yldisulfanyl]butane

SMILES

CCC(C)SS\C=C\C

InChI Identifier

InChI=1S/C7H14S2/c1-4-6-8-9-7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+

InChI Key

IOVUOUZQSDBAQN-GQCTYLIASA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Organic disulfides

Sub Class

Not Available

Direct Parent

Organic disulfides

Alternative Parents

Substituents

Organic disulfide
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	0.16 g/L	ALOGPS
logP	4.64	ALOGPS
logP	3.33	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	4	ChemAxon
Refractivity	50.16 m³·mol⁻¹	ChemAxon
Polarizability	18.62 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	splash10-0a6r-9200000000-09bbd644b4c1c93fe4d6	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	splash10-03di-8900000000-948e7af9beb5b5e35703	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9400000000-63b33ac2ea029f372b4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-7336e3621d642322bcb8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2900000000-3c2a93ffed804f26e9bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dr-9100000000-2aae8c325b76b8488223	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfr-9400000000-8ef95000815af5aecaa1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9200000000-85500af47a4f8927f050	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9000000000-00b514a1b1b9c4eb2c67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-bb914ad9877b943ad0d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-9000000000-703cc28e414ac2ca05fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-0223cf81fa43477ff209	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03k9-9000000000-725481b6e71cfbff4be8	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

HMDB0034426

FooDB ID

FDB012824

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

35013717

ChEBI ID

166591

PubChem Compound ID

91704044

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.

(-)-1-Methylpropyl 1-propenyl disulfide (CHEM028475)

Structure for CHEM028475: (-)-1-Methylpropyl 1-propenyl disulfide