Showing Compound Bis(methylthio)methane (FDB003375)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:46 UTC

Update date

2020-02-24 19:10:44 UTC

Primary ID

FDB003375

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Bis(methylthio)methane

Description

Odorous constituent of white truffle (Tuber magnatum); volatile component of some cheeses and boiled beef aromaand is also found in milk, fish oils, shitake mushroom, truffles, prawns and lobster. Important off-flavour component of foods. It is used in seasonings 2,4-Dithiapentane is an organic compound known to be an important component of truffle flavor. It is used as a primary aromatic ingredient in truffle oil when combined in an olive oil base.

CAS Number

1618-26-4

Structure

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

Synonyms

Show entries

Search:

Synonym	Source
2, 4-Dithiapentane	HMDB
2,4-Dithiapentane	HMDB
2,4-Dithiopentane	HMDB
Bis(methylmercapto)methane	HMDB
Bis(methylsulfanyl)methane	HMDB
Bis(methylsulphanyl)methane	Generator
Bis(methylthio)-methane	HMDB
Bis(methylthio)methan	HMDB
Bis(methylthio)methane	MeSH
Bis[methylmercapto]methane	HMDB

Showing 1 to 10 of 21 entries

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C3H8S2

IUPAC name

bis(methylsulfanyl)methane

InChI Identifier

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

InChI Key

LOCDPORVFVOGCR-UHFFFAOYSA-N

Isomeric SMILES

CSCSC

Average Molecular Weight

108.226

Monoisotopic Molecular Weight

108.006741636

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Feces

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp11.5 41°	DFC
Charge	Not Available
Density	d204 1.06	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 33.29%; H 7.45%; S 59.26%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Bis(methylthio)methane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-08fs-9200000000-7c75cafa0c32de95f9ba	Spectrum
Predicted GC-MS	Bis(methylthio)methane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bis(methylthio)methane, 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-c2a561a16dae256f0727	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-6900000000-9f7ee5de77bd84846ef4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9100000000-7130a435522e48160737	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-9700000000-2ef2159161a621d07dcd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-7900000000-c498cad93f54c3487803	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9300000000-15c0cea41425a67983f2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-3900000000-60f48964fc797e9375b7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-9000000000-1b9d1acf156faebdaeeb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-e8302e7ce3d65e4d9ffc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-b6cb82ca66d1c0b0f111	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-9800000000-aba0e01bf603968edfcd	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9000000000-2f8b357b6dff857b0362	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

14639

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

15380

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31317

CRC / DFC (Dictionary of Food Compounds) ID

CWT32-T:CWT32-T

EAFUS ID

345

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

1618-26-4

GoodScent ID

rw1057521

SuperScent ID

15380

Wikipedia ID

Bis(methylthio)methane

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Show entries

Search:

Flavor	Citations
cheese	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
garlic	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 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
horseradish	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
mushroom	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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
sulfurous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.