ContaminantDB: DIISOPROPYL DISULFIDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:01:23 UTC

Update Date

2016-11-09 01:09:31 UTC

Accession Number

CHEM005374

Identification

Common Name

DIISOPROPYL DISULFIDE

Class

Small Molecule

Description

Diisopropyl disulfide is found in fruits. Diisopropyl disulfide is a flavour ingredient. Diisopropyl disulfide is a constituent of fruit and seeds of Nigella sativa (black cumin). Poss. isolated from Brassica oleracea var. capitata, durian Durio zibethinus, guava and fried food

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Diisopropyl disulphide	Generator
2,2'-Dithiodipropane	HMDB
2,5-Dimethyl-3,4-dithiahexane	HMDB
2-(Isopropyldisulfanyl)propane	HMDB
Bis(1-methylethyl) disulfide, 9ci	HMDB
Disulfide, bis(1-methylethyl) (9ci)	HMDB
FEMA 3827	HMDB
Isopropyl disulfide (8ci)	HMDB
2-(Propan-2-yldisulphanyl)propane	Generator

Chemical Formula

C₆H₁₄S₂

Average Molecular Mass

150.305 g/mol

Monoisotopic Mass

150.054 g/mol

CAS Registry Number

4253-89-8

IUPAC Name

2-(propan-2-yldisulfanyl)propane

Traditional Name

isopropyl disulfide

SMILES

CC(C)SSC(C)C

InChI Identifier

InChI=1S/C6H14S2/c1-5(2)7-8-6(3)4/h5-6H,1-4H3

InChI Key

LZAZXBXPKRULLB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Organic disulfides

Sub Class

Dialkyldisulfides

Direct Parent

Dialkyldisulfides

Alternative Parents

Substituents

Dialkyldisulfide
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	0.14 g/L	ALOGPS
logP	3.55	ALOGPS
logP	2.79	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	3	ChemAxon
Refractivity	45.37 m³·mol⁻¹	ChemAxon
Polarizability	17.63 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	splash10-0006-9100000000-6cd124fbf8acc2a53926	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-2900000000-214565640a27439eece7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4900000000-ce36e27a8ddcc08a7efc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9000000000-3704063c4103821c0385	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-276784ccab484d02b6df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ba-9300000000-322f76edd19ee647bbd8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9800000000-df94f511cac997245a40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-6900000000-cc6d29ea269822d9cd51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-d87f005043739b315881	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01tc-9000000000-400a0a04716ac6532198	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06r2-4900000000-b01dc5a02e470d68e7cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9000000000-ff694d4b5b9024b9c2b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0229-9000000000-57bde61955f43fa9cde3	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

HMDB0029578

FooDB ID

FDB000734

Phenol Explorer ID

Not Available

KNApSAcK ID

C00054010

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

70322

ChEBI ID

Not Available

PubChem Compound ID

77932

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.

DIISOPROPYL DISULFIDE (CHEM005374)

Structure for CHEM005374: DIISOPROPYL DISULFIDE