Showing Compound 2-(Methylthio)pyrazine (FDB011157)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:30 UTC

Update date

2015-07-20 22:38:27 UTC

Primary ID

FDB011157

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-(Methylthio)pyrazine

Description

2-(Methylthio)pyrazine belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. 2-(Methylthio)pyrazine is a chip, corn, and ether tasting compound. Based on a literature review a significant number of articles have been published on 2-(Methylthio)pyrazine.

CAS Number

21948-70-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Methylsulfanyl-pyrazine	ChEMBL, HMDB
2-Methylsulphanyl-pyrazine	Generator, HMDB
(methylthio)-Pyrazine	HMDB
2-(Methylsulfanyl)pyrazine	HMDB
FEMA 3231	HMDB
methylthio Pyrazine	HMDB
Pyrazinyl methyl sulfide	HMDB
2-(Methylsulphanyl)pyrazine	Generator
2-(Methylthio)pyrazine	db_source
Methylthio pyrazine	biospider
Pyrazine, (methylthio)-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	34.2 g/L	ALOGPS
logP	0.99	ALOGPS
logP	0.76	ChemAxon
logS	-0.57	ALOGPS
pKa (Strongest Basic)	0.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.78 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.82 m³·mol⁻¹	ChemAxon
Polarizability	12.66 Å³	ChemAxon
Number of Rings	1	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

C5H6N2S

IUPAC name

2-(methylsulfanyl)pyrazine

InChI Identifier

InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3

InChI Key

KBPBOWBQRUXMFV-UHFFFAOYSA-N

Isomeric SMILES

CSC1=CN=CC=N1

Average Molecular Weight

126.18

Monoisotopic Molecular Weight

126.025168892

Classification

Description

Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Aryl thioethers

Alternative Parents

Substituents

Aryl thioether
Alkylarylthioether
Pyrazine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 47.59%; H 4.79%; N 22.20%; S 25.41%	DFC
Melting Point	Mp 44-47°	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	1.17	YAMAGAMI,C ET AL. (1990A)
Experimental pKa	0.48
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
Predicted GC-MS	2-(Methylthio)pyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9400000000-03ccff66d02cec75015b	Spectrum
Predicted GC-MS	2-(Methylthio)pyrazine, 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	splash10-004i-0900000000-48c40874cad6602c4f00	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-37df1848218f58c3c286	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fk9-9100000000-b157a80453f0add5f071	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2900000000-94e6e186d93292d6e1b5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9600000000-537fccfd70f6f36e5670	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-9000000000-a90a7ee2939e0a826626	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-ce01c3457f28ba653ca2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-3900000000-eea732debd08691d46aa	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-7fabea1b13a9543892db	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-d9dfb646659c13644f9c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-6900000000-04a4c228a97c37bbf9fa	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zmi-9100000000-a582bac0ca6b01eae968	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

453496

ChEMBL ID

CHEMBL94743

KEGG Compound ID

Not Available

Pubchem Compound ID

519907

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33152

CRC / DFC (Dictionary of Food Compounds) ID

GBP25-A:GBP26-B

EAFUS ID

3258

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

rw1009241

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
corn	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chip	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ether	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.