Showing Compound Dipropyl trisulfide (FDB010801)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:18 UTC

Update date

2019-11-26 03:04:08 UTC

Primary ID

FDB010801

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dipropyl trisulfide

Description

Dipropyl trisulfide belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Dipropyl trisulfide is a garlic, green, and onion tasting compound. Dipropyl trisulfide has been detected, but not quantified in, several different foods, such as garlics (Allium sativum), red onion, garden onions (Allium cepa), onion-family vegetables, and welsh onions (Allium fistulosum). This could make dipropyl trisulfide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Dipropyl trisulfide.

CAS Number

6028-61-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Dipropyl trisulphide	Generator
1,3-Dipropyltrisulfane	HMDB
4,5,6-Trithianonane	HMDB
Di-N-propyl trisulfide	HMDB
FEMA 3276	HMDB
Propyl trisulfide	HMDB
Trisulfide, dipropyl	HMDB
Dipropyltrisulphane	Generator
Dipropyl trisulfide	MeSH
Di-n-propyl trisulfide	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	3.37	ALOGPS
logP	3.65	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	6	ChemAxon
Refractivity	51.39 m³·mol⁻¹	ChemAxon
Polarizability	20.58 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

dipropyltrisulfane

InChI Identifier

InChI=1S/C6H14S3/c1-3-5-7-9-8-6-4-2/h3-6H2,1-2H3

InChI Key

GAZXPZNJTZIGBO-UHFFFAOYSA-N

Isomeric SMILES

CCCSSSCCC

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

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 39.52%; H 7.74%; S 52.75%	DFC
Melting Point	Not Available
Boiling Point	Bp8 86-90°	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	n25D 1.5382	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Dipropyl trisulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002f-9200000000-0796dd038179d07139dd	Spectrum
Predicted GC-MS	Dipropyl trisulfide, 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	splash10-001i-4900000000-450115993bff1043ebb6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-9400000000-3206841ee8a7001aba2c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-f79dac3bcf41036253b1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-2900000000-e220b1638baf735a05dc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-9500000000-1a21a954cf41ca9bcc00	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-9400000000-5cf599b8108c20c49efa	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9300000000-e2909fdec03796fa2484	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03k9-9000000000-c738cd04f878f7dd9681	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-27251a04229baf46e662	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-6900000000-d6bc8a1b4c62cc78d7d7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9100000000-1017536fb943df815d70	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9000000000-ffc95b8c353d2f37918f	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

21008

ChEMBL ID

CHEMBL3222023

KEGG Compound ID

Not Available

Pubchem Compound ID

22383

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32825

CRC / DFC (Dictionary of Food Compounds) ID

FOP43-G:FOP43-G

EAFUS ID

1050

Dr. Duke ID

DIPROPYL-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

rw1021251

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