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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:42:38 UTC

Update Date

2023-02-21 17:28:33 UTC

HMDB ID

HMDB0041065

Secondary Accession Numbers

HMDB41065

Metabolite Identification

Common 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 common mushrooms (Agaricus bisporus), shiitakes (Lentinus edodes), garden onions (Allium cepa), cauliflowers (Brassica oleracea var. botrytis), and green onion. 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.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dimethyl tetrasulphide	Generator
1,4-Dimethyltetrasulfane	HMDB
1,4-Dimethyltetrasulfide	HMDB
2,3,4,5-Tetrathiahexane	HMDB
Methyl tetrasulfide, 8ci	HMDB
Tetrasulfide, dimethyl	HMDB
Dimethyltetrasulphane	Generator
Dimethyl tetrasulfide	MeSH

Chemical Formula

C₂H₆S₄

Average Molecular Weight

158.329

Monoisotopic Molecular Weight

157.935232952

IUPAC Name

dimethyltetrasulfane

Traditional Name

dimethyltetrasulfane

CAS Registry Number

5756-24-1

SMILES

CSSSSC

InChI Identifier

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

InChI Key

NPNIZCVKXVRCHF-UHFFFAOYSA-N

Chemical Taxonomy

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

Cellular substructure

Extracellular (HMDB: HMDB0041065)
Cytoplasm (HMDB: HMDB0041065)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041065)

Source

Exogenous

Exogenous (HMDB: HMDB0041065)

Food

Food (HMDB: HMDB0041065)

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Mushroom

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Plant (HMDB: HMDB0041065)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041065)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	243.14 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1751 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.490 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	130.209	31661259
DarkChem	[M-H]-	126.969	31661259
DeepCCS	[M+H]+	128.323	30932474
DeepCCS	[M-H]-	126.355	30932474
DeepCCS	[M-2H]-	161.809	30932474
DeepCCS	[M+Na]+	135.922	30932474
AllCCS	[M+H]+	125.2	32859911
AllCCS	[M+H-H2O]+	121.6	32859911
AllCCS	[M+NH4]+	128.5	32859911
AllCCS	[M+Na]+	129.5	32859911
AllCCS	[M-H]-	140.3	32859911
AllCCS	[M+Na-2H]-	144.8	32859911
AllCCS	[M+HCOO]-	149.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimethyl tetrasulfide	CSSSSC	1740.0	Standard polar	33892256
Dimethyl tetrasulfide	CSSSSC	1162.2	Standard non polar	33892256
Dimethyl tetrasulfide	CSSSSC	1224.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Dimethyl tetrasulfide EI-B (Non-derivatized)	splash10-004j-9200000000-d2c11999acc2236bfc1b	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dimethyl tetrasulfide EI-B (Non-derivatized)	splash10-004j-9200000000-d2c11999acc2236bfc1b	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethyl tetrasulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9400000000-64f5a5695469a74230c0	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethyl tetrasulfide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 10V, Positive-QTOF	splash10-0a4i-0900000000-b59f29b633cb7df35b18	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 20V, Positive-QTOF	splash10-0a4i-2900000000-b45a6ba9da76097c1823	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 40V, Positive-QTOF	splash10-0002-9300000000-78b2e8c35f07fba33e63	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 10V, Negative-QTOF	splash10-0a4i-0900000000-c3c606e27e43bd1321b8	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 20V, Negative-QTOF	splash10-0a4l-5900000000-a781795baf234dd51a9d	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 40V, Negative-QTOF	splash10-03di-7900000000-66eab07e5e134e226303	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 10V, Negative-QTOF	splash10-03di-3900000000-d8c5378d648c9266e983	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 20V, Negative-QTOF	splash10-03di-9000000000-bda92f13cfa445b06160	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 40V, Negative-QTOF	splash10-03di-9400000000-f88f80a31cc7b40ce62a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 10V, Positive-QTOF	splash10-03di-4900000000-0129cfc333f7afeb9319	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 20V, Positive-QTOF	splash10-004j-9100000000-752414ff12387d0e332b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethyl tetrasulfide 40V, Positive-QTOF	splash10-004i-9000000000-75c909a8033e2587124d	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020940

KNApSAcK ID

C00055802

Chemspider ID

72121

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

79828

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1043061

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Dimethyl tetrasulfide (HMDB0041065)

MOL for HMDB0041065 (Dimethyl tetrasulfide)

3D MOL for HMDB0041065 (Dimethyl tetrasulfide)

3D SDF for HMDB0041065 (Dimethyl tetrasulfide)

3D-SDF for HMDB0041065 (Dimethyl tetrasulfide)

PDB for HMDB0041065 (Dimethyl tetrasulfide)

3D PDB for HMDB0041065 (Dimethyl tetrasulfide)

SMILES for HMDB0041065 (Dimethyl tetrasulfide)

INCHI for HMDB0041065 (Dimethyl tetrasulfide)

Structure for HMDB0041065 (Dimethyl tetrasulfide)

3D Structure for HMDB0041065 (Dimethyl tetrasulfide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra