AFCDB: Diethyl trisulfide (FDB019137)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:09 UTC

Update date

2019-11-26 03:17:09 UTC

Primary ID

FDB019137

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Diethyl trisulfide

Description

Diethyl 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). Diethyl trisulfide is a garlic, onion, and sulfurous tasting compound. Diethyl trisulfide has been detected, but not quantified in, several different foods, such as allia (Allium), cabbages (Brassica oleracea var. capitata), fruits, and garlics (Allium sativum). This could make diethyl trisulfide a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Diethyl trisulfide.

CAS Number

3600-24-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.46 g/L	ALOGPS
logP	2.45	ALOGPS
logP	2.61	ChemAxon
logS	-2.5	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	42.34 m³·mol⁻¹	ChemAxon
Polarizability	16.48 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

C4H10S3

IUPAC name

diethyltrisulfane

InChI Identifier

InChI=1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3

InChI Key

OPMRTBDRQRSNDN-UHFFFAOYSA-N

Isomeric SMILES

CCSSSCC

Average Molecular Weight

154.317

Monoisotopic Molecular Weight

153.99446239

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

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 31.13%; H 6.53%; S 62.34%	DFC
Melting Point	Not Available
Boiling Point	Bp3 81-83°	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	Diethyl trisulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01t9-9100000000-8e6768526118edc3057e	Spectrum
Predicted GC-MS	Diethyl trisulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Diethyl 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	splash10-0a4i-3900000000-9e77f036fbd078b38980	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9300000000-230d2083ae9498885068	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01t9-9000000000-50cab9da9a5b2f2316dc	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3900000000-ac1f13d89474b58b6d8e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-9100000000-3ba7f1738ed70a36fcc2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9200000000-aab2cce285eff4df8daa	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-7bb8a41bd46f9b0ac844	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-7b5fbe1040c4b5d271a2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-7089c36400c781c8da84	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9300000000-c0816d7d7294434ddbd1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-9000000000-361c29efd6add0ad0bd7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-9000000000-73f64e9740bfe3a6adea	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

69588

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

77151

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39524

CRC / DFC (Dictionary of Food Compounds) ID

LRF83-D:LRF83-D

EAFUS ID

903

Dr. Duke ID

Not Available

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

rw1042421

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.
garlic	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.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Diethyl trisulfide (FDB019137)

Structure for FDB019137 (Diethyl trisulfide)