AFCDB: Methanedithiol (FDB019896)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:39 UTC

Update date

2019-11-26 03:18:00 UTC

Primary ID

FDB019896

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methanedithiol

Description

Methanedithiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Methanedithiol is a pungent tasting compound. Methanedithiol has been detected, but not quantified in, several different foods, such as green onion, red onion, common mushrooms (Agaricus bisporus), garden onions (Allium cepa), and onion-family vegetables. This could make methanedithiol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methanedithiol.

CAS Number

6725-64-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.06 g/L	ALOGPS
logP	0.55	ALOGPS
logP	1.04	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	9.42	ChemAxon
pKa (Strongest Basic)	-9.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	21.71 m³·mol⁻¹	ChemAxon
Polarizability	8.24 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

CH4S2

IUPAC name

methanedithiol

InChI Identifier

InChI=1S/CH4S2/c2-1-3/h2-3H,1H2

InChI Key

INBDPOJZYZJUDA-UHFFFAOYSA-N

Isomeric SMILES

SCS

Average Molecular Weight

80.172

Monoisotopic Molecular Weight

79.975441508

Classification

Description

Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiols

Sub Class

Alkylthiols

Direct Parent

Alkylthiols

Alternative Parents

Hydrocarbon derivatives

Substituents

Alkylthiol
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 14.98%; H 5.03%; S 79.99%	DFC
Melting Point	Not Available
Boiling Point	Bp80 58°	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 1.5840	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Methanedithiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004j-9000000000-e8dc23db137b5cd6bdbc	Spectrum
Predicted GC-MS	Methanedithiol, 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-9000000000-8e0952b42b9ee6692f4b	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-b0d8d40f7a240968a0b7	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-fc8cdbae2ba8d3f1c06a	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002f-9000000000-a481320a238b760d986a	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-9000000000-9107fe421064887dc687	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0036-9000000000-429a754bd29dc4a45982	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-1d58e6810a052e42af36	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-1d58e6810a052e42af36	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-2e0313ba6c1eb0f77a57	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-0517b984885ee2730108	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-9000000000-4a2bf6423ce4f1cbfa95	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-a70cb332674d82bdb84a	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

122421

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

138818

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40184

CRC / DFC (Dictionary of Food Compounds) ID

MFQ72-H:MFQ72-H

EAFUS ID

948

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

rw1590331

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
pungent	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

Methanedithiol (FDB019896)

Structure for FDB019896 (Methanedithiol)