Showing Compound Diisopropyl disulfide (FDB000734)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:41 UTC

Update date

2020-02-24 19:10:13 UTC

Primary ID

FDB000734

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Diisopropyl disulfide

Description

Diisopropyl disulfide 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. Diisopropyl disulfide is an alliaceous, cabbage, and meaty tasting compound. Diisopropyl disulfide has been detected, but not quantified in, a few different foods, such as fruits, guavas (Psidium guajava), and herbs and spices. This could make diisopropyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Diisopropyl disulfide.

CAS Number

4253-89-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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
Bis(1-methylethyl) disulfide, 9CI	db_source
Disulfide, bis(1-methylethyl) (9CI)	biospider
Isopropyl disulfide (8CI)	biospider

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H14S2

IUPAC name

2-(propan-2-yldisulfanyl)propane

InChI Identifier

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

InChI Key

LZAZXBXPKRULLB-UHFFFAOYSA-N

Isomeric SMILES

CC(C)SSC(C)C

Average Molecular Weight

150.305

Monoisotopic Molecular Weight

150.053691828

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Plant

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 47.95%; H 9.39%; S 42.67%	DFC
Melting Point	-69 oC
Boiling Point	Bp56 95°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Diisopropyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-6cd124fbf8acc2a53926	Spectrum
Predicted GC-MS	Diisopropyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2900000000-214565640a27439eece7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4900000000-ce36e27a8ddcc08a7efc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9000000000-3704063c4103821c0385	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-276784ccab484d02b6df	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ba-9300000000-322f76edd19ee647bbd8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9800000000-df94f511cac997245a40	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-6900000000-cc6d29ea269822d9cd51	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-d87f005043739b315881	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01tc-9000000000-400a0a04716ac6532198	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06r2-4900000000-b01dc5a02e470d68e7cc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9000000000-ff694d4b5b9024b9c2b7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0229-9000000000-57bde61955f43fa9cde3	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

70322

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

77932

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29578

CRC / DFC (Dictionary of Food Compounds) ID

BGN81-K:BGN81-K

EAFUS ID

941

Dr. Duke ID

DIISOPROPYL-DISULFIDE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1097251

SuperScent ID

77932

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
sulfurous	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alliaceous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cabbage	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.