bis-(methylthio)methane (YMDB01436)

Identification

YMDB ID

YMDB01436

Name

bis-(methylthio)methane

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

Description

Bis(methylthio)methane belongs to the class of organic compounds known as dithioacetals. Dithioacetals are compounds containing a dithioacetal functional group with the general structure R2C(SR')2. Based on a literature review a small amount of articles have been published on Bis(methylthio)methane.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

2, 4-Dithiapentane
2,4-dithiopentane
Bis(methylmercapto)methane
Bis(methylsulfanyl)methane
bis(methylthio)methan
Bis(methylthio)methane
Formaldehyde dimethyl mercaptal
Methane, bis(methylthio)-
Methylenebis(methyl sulfide)
Thioformaldehyde dimethylacetal
Thioformaldehyde dimethylthioacetal
2,4-Dithiapentane
Bis(methylthio)-methane
Bismethylmercaptomethane
Bis[methylmercapto]methane
CH3Sch2Sch3
Dimethylthiomethane
Formaldehyde dimethylmercaptal
Methylenebis[methyl sulfide]
Bis(methylsulphanyl)methane

CAS number

1618-26-4

Weight

Average: 108.226
Monoisotopic: 108.006741636

InChI Key

LOCDPORVFVOGCR-UHFFFAOYSA-N

InChI

InChI=1S/C3H8S2/c1-4-3-5-2/h3H2,1-2H3

IUPAC Name

bis(methylsulfanyl)methane

Traditional IUPAC Name

2,4-dithiapentane

Chemical Formula

C₃H₈S₂

SMILES

CSCSC

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dithioacetals. Dithioacetals are compounds containing a dithioacetal functional group with the general structure R2C(SR')2.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioacetals

Sub Class

Dithioacetals

Direct Parent

Dithioacetals

Alternative Parents

Substituents

Thioacetal
Dialkylthioether
Sulfenyl compound
Thioether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Solid

Charge

Melting point

Not Available

Experimental Properties

Property	Value	Reference
Water Solubility	Not Available	PhysProp
LogP	Not Available	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	2.72 g/L	ALOGPS
logP	1.21	ALOGPS
logP	1.82	ChemAxon
logS	-1.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	31.01 m³·mol⁻¹	ChemAxon
Polarizability	12.35 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

Not Available

Organoleptic Properties

Not Available

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fs-9200000000-7c75cafa0c32de95f9ba	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-c2a561a16dae256f0727	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-6900000000-9f7ee5de77bd84846ef4	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9100000000-7130a435522e48160737	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-9700000000-2ef2159161a621d07dcd	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-7900000000-c498cad93f54c3487803	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9300000000-15c0cea41425a67983f2	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-3900000000-60f48964fc797e9375b7	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-9000000000-1b9d1acf156faebdaeeb	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-e8302e7ce3d65e4d9ffc	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-b6cb82ca66d1c0b0f111	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-9800000000-aba0e01bf603968edfcd	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9000000000-2f8b357b6dff857b0362	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer

References

References:

Mahadevan, K., Farmer, L. (2006). "Key odor impact compounds in three yeast extract pastes." J Agric Food Chem 54:7242-7250.16968089

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	Not Available
HMDB ID	HMDB0031317
Pubchem Compound ID	15380
Kegg ID	Not Available
ChemSpider ID	14639
FOODB ID	FDB003375
Wikipedia ID	2,4-Dithiapentane
BioCyc ID	Not Available

Structure for #<Compound:0xa02d18b0>