AFCDB: Dimethyl tetrasulfide (FDB020940)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:22 UTC

Update date

2019-11-26 03:19:40 UTC

Primary ID

FDB020940

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dimethyl tetrasulfide

Description

Dimethyl tetrasulfide belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl). Dimethyl tetrasulfide is a cabbage, garlic, and meaty tasting compound. Dimethyl tetrasulfide has been detected, but not quantified in, several different foods, such as cauliflowers (Brassica oleracea var. botrytis), welsh onions (Allium fistulosum), mushrooms, oyster mushrooms (Pleurotus ostreatus), and garlics (Allium sativum). This could make dimethyl tetrasulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dimethyl tetrasulfide.

CAS Number

5756-24-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.89 g/L	ALOGPS
logP	1.04	ALOGPS
logP	2.54	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	38.66 m³·mol⁻¹	ChemAxon
Polarizability	15.12 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

C2H6S4

IUPAC name

dimethyltetrasulfane

InChI Identifier

InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3

InChI Key

NPNIZCVKXVRCHF-UHFFFAOYSA-N

Isomeric SMILES

CSSSSC

Average Molecular Weight

158.329

Monoisotopic Molecular Weight

157.935232952

Classification

Description

Belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfenyl compounds

Sub Class

Not Available

Direct Parent

Sulfenyl compounds

Alternative Parents

Hydrocarbon derivatives

Substituents

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

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 15.17%; H 3.82%; S 81.01%	DFC
Melting Point	Not Available
Boiling Point	Bp0.07 70°	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
GC-MS	Dimethyl tetrasulfide, non-derivatized, GC-MS Spectrum	splash10-004j-9200000000-d2c11999acc2236bfc1b	Spectrum
GC-MS	Dimethyl tetrasulfide, non-derivatized, GC-MS Spectrum	splash10-004j-9200000000-d2c11999acc2236bfc1b	Spectrum
Predicted GC-MS	Dimethyl tetrasulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-9400000000-64f5a5695469a74230c0	Spectrum
Predicted GC-MS	Dimethyl tetrasulfide, 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-0900000000-b59f29b633cb7df35b18	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2900000000-b45a6ba9da76097c1823	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9300000000-78b2e8c35f07fba33e63	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-c3c606e27e43bd1321b8	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-5900000000-a781795baf234dd51a9d	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-7900000000-66eab07e5e134e226303	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3900000000-d8c5378d648c9266e983	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-bda92f13cfa445b06160	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9400000000-f88f80a31cc7b40ce62a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-4900000000-0129cfc333f7afeb9319	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-9100000000-752414ff12387d0e332b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-75c909a8033e2587124d	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

72121

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

79828

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41065

CRC / DFC (Dictionary of Food Compounds) ID

NHH76-R:NHH76-R

EAFUS ID

Not Available

Dr. Duke ID

DIMETHYLTETRASULFIDE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

5756-24-1

GoodScent ID

rw1043061

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
cabbage	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sulfur	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
garlic	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.

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).

Dimethyl tetrasulfide (FDB020940)

Structure for FDB020940 (Dimethyl tetrasulfide)