Showing Compound Diethyl disulfide (FDB000727)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:41 UTC

Update date

2020-02-24 19:10:12 UTC

Primary ID

FDB000727

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Diethyl disulfide

Description

Diethyl 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. Diethyl disulfide is a garlic, gassy, and greasy tasting compound. Diethyl disulfide has been detected, but not quantified in, cabbages (Brassica oleracea var. capitata) and fruits. This could make diethyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Diethyl disulfide.

CAS Number

110-81-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Diethyl disulphide	Generator
1,1'-Dithiodiethane	HMDB
1-(Ethyldisulfanyl)ethane	HMDB
3,4-Dithiahexane	HMDB
Disulfide, diethyl	HMDB
Ethyl disulfide (8ci)	HMDB
Ethyl disulphide	HMDB
Ethyldisulfanyl-ethane	HMDB
Ethyldithioethane	HMDB
(Ethyldisulphanyl)ethane	Generator
Ethyl disulfide (8CI)	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.79 g/L	ALOGPS
logP	2.44	ALOGPS
logP	2.01	ChemAxon
logS	-2.2	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	36.59 m³·mol⁻¹	ChemAxon
Polarizability	13.94 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

C4H10S2

IUPAC name

(ethyldisulfanyl)ethane

InChI Identifier

InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3

InChI Key

CETBSQOFQKLHHZ-UHFFFAOYSA-N

Isomeric SMILES

CCSSCC

Average Molecular Weight

122.252

Monoisotopic Molecular Weight

122.0223917

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

Source:

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 39.30%; H 8.24%; S 52.46%	DFC
Melting Point	-101.5 oC
Boiling Point	Bp11 46°	DFC
Experimental Water Solubility	0.3 mg/mL at 25 oC	derived from experimental HLC data
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	d204 0.99	DFC
Refractive Index	n20D 1.5063	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Diethyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01t9-9100000000-bb92bc3d1e1c590e0a1f	Spectrum
Predicted GC-MS	Diethyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Diethyl 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	splash10-00di-3900000000-0b2ca2e11ed8d99f1e3f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03kc-9300000000-6811bbbe0cb8bc91a7ec	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fr-9000000000-39c811367a1c3b79493f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006x-9500000000-fe1bfc8202a054ebfe0d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-9100000000-a819b742173fd513de48	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6u-9100000000-f3b595b2c65c0f8e4f09	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08fr-9000000000-c0ebcdd8a2d95dad483d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-68f0b8c8ce385fddf568	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-9000000000-d6fc250a749c0b4ddc82	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-9000000000-3009380d13405e81f4b1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-241d55dfd77f67395888	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-28bd05adf658a2383db1	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7786

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

8077

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29572

CRC / DFC (Dictionary of Food Compounds) ID

BGJ15-Z:BGJ15-Z

EAFUS ID

887

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

rw1042351

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