ChemFOnt: Showing chemical card for 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) (CFc000013531)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:56 UTC

Chemfont ID

CFc000013531

Molecule Identification

Common Name

2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers)

Definition

2-Methyl-3-(methylthio)pyrazine is found in coffee and coffee products. 2-Methyl-3-(methylthio)pyrazine is a constituent of coffee aroma and flavouring agent *FEMA 3208*, as mixture with regioisomers.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-3-methylsulfanyl-pyrazine	HMDB
2-Methyl-3-(methylsulphanyl)pyrazine	Generator

Chemical Formula

C₆H₈N₂S

Average Molecular Weight

140.206

Monoisotopic Molecular Weight

140.040818956

IUPAC Name

2-methyl-3-(methylsulfanyl)pyrazine

Traditional Name

2-methyl-3-(methylsulfanyl)pyrazine

CAS Registry Number

67952-65-2

SMILES

CSC1=C(C)N=CC=N1

InChI Identifier

InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3

InChI Key

PPPFFGVGWFKTHX-UHFFFAOYSA-N

Chemical Taxonomy

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

Functional Ontology

Cellular substructure

Extracellular (HMDB: HMDB0032384)
Cytoplasm (HMDB: HMDB0032384)

Source

Exogenous

Exogenous (HMDB: HMDB0032384)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	18.4 g/L	ALOGPS
logP	1.42	ALOGPS
logP	0.89	ChemAxon
logS	-0.88	ALOGPS
pKa (Strongest Basic)	0.98	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	39.41 m³·mol⁻¹	ChemAxon
Polarizability	14.62 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

External Links

HMDB ID

HMDB0032384

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020200

KNApSAcK ID

Not Available

Chemspider ID

68636

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76152

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers) (CFc000013531)

MOL for CFc000013531 (2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers))

3D MOL for CFc000013531 (2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers))

3D SDF for CFc000013531 (2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers))

3D-SDF for CFc000013531 (2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers))

PDB for CFc000013531 (2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers))

3D PDB for CFc000013531 (2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers))

SMILES for CFc000013531 (2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers))

INCHI for CFc000013531 (2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers))

Structure for CFc000013531 (2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers))

3D Structure for CFc000013531 (2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers))