Showing Compound Diisopropyl trisulfide (FDB009297)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:30 UTC

Update date

2019-11-26 03:03:26 UTC

Primary ID

FDB009297

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Diisopropyl trisulfide

Description

bis(propan-2-yl)trisulfane belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Based on a literature review very few articles have been published on bis(propan-2-yl)trisulfane.

CAS Number

5943-34-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Bis(propan-2-yl)trisulphane	Generator
Diisopropyl trisulphide	Generator
2,6-dimethyl-3,4,5-trithiaheptane	biospider
DIIsopropyl phosphate	biospider
DIIsopropyl trisulphide	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	3.77	ALOGPS
logP	3.39	ChemAxon
logS	-3.1	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	51.13 m³·mol⁻¹	ChemAxon
Polarizability	20.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H14S3

IUPAC name

bis(propan-2-yl)trisulfane

InChI Identifier

InChI=1S/C6H14S3/c1-5(2)7-9-8-6(3)4/h5-6H,1-4H3

InChI Key

WUZSBMCRYUJOEU-UHFFFAOYSA-N

Isomeric SMILES

CC(C)SSSC(C)C

Average Molecular Weight

182.37

Monoisotopic Molecular Weight

182.025762518

Classification

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
Sulfenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
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

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-003r-4900000000-fdd69508cc23e5cce3a9	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-7900000000-96018b27386beaa9081e	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9000000000-a93dcb580c7c0a09c58c	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1900000000-f2f52b3a3fc5eaff5e91	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-9800000000-a121772b70ed8149aeda	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f9l-8900000000-0bdfdff974a1d8999a0a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-3900000000-edd04e5f41afe2e618bd	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-054o-9400000000-d847c22e1855fb4127df	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-cbd202bf461ac8f41fca	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001a-3900000000-017bccbb4ad75f6cb833	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0229-9000000000-512a02ae22c3615b1c80	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-42fd425f557e023191ee	2021-10-21	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C03113

Pubchem Compound ID

80046

Pubchem Substance ID

Not Available

ChEBI ID

16785

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

942

Dr. Duke ID

DIISOPROPYL-TRISULFIDE

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

rw1546511

SuperScent ID

Not Available

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
sulfury	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).