ChemFOnt: Showing chemical card for 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) (CFc000013561)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:58 UTC

Chemfont ID

CFc000013561

Molecule Identification

Common Name

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

Definition

2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
((2-Furanylmethyl)thio)methyl-pyrazine	HMDB
((2-Furanylmethyl)thio)methylpyrazine	HMDB
(3,5 Or 6)-furfurylthio-2-methylpyrazine	HMDB
2-((2-Furanylmethyl)thio)-3-methyl-pyrazine	HMDB
2-Furfurylthio-3-methylpyrazine	HMDB
2-Methyl-3(or 5 or 6)-(furfurylthio)pyrazine	HMDB
2-Methyl-3-(furfurylthio)pyrazine	HMDB
Pyrazine, ((2-furanylmethyl)thio)methyl- (9ci)	HMDB
2-{[(furan-2-yl)methyl]sulphanyl}-3-methylpyrazine	HMDB

Chemical Formula

C₁₀H₁₀N₂OS

Average Molecular Weight

206.264

Monoisotopic Molecular Weight

206.051383642

IUPAC Name

2-[(furan-2-ylmethyl)sulfanyl]-3-methylpyrazine

Traditional Name

2-[(furan-2-ylmethyl)sulfanyl]-3-methylpyrazine

CAS Registry Number

59035-98-2

SMILES

CC1=C(SCC2=CC=CO2)N=CC=N1

InChI Identifier

InChI=1S/C10H10N2OS/c1-8-10(12-5-4-11-8)14-7-9-3-2-6-13-9/h2-6H,7H2,1H3

InChI Key

PFRSWMCUERVSAT-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
Furan
Heteroaromatic compound
Sulfenyl compound
Organoheterocyclic compound
Azacycle
Oxacycle
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032414)
Cytoplasm (HMDB: HMDB0032414)

Source

Endogenous

Endogenous (HMDB: HMDB0032414)

Exogenous

Food

Food (HMDB: HMDB0032414)

Exogenous (HMDB: HMDB0032414)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	2.16	ALOGPS
logP	1.42	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	0.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.61 m³·mol⁻¹	ChemAxon
Polarizability	21.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032414

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009854

KNApSAcK ID

Not Available

Chemspider ID

91252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101003

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-(furfurylthio)pyrazine (mixture of isomers) (CFc000013561)

MOL for CFc000013561 (2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers))

3D MOL for CFc000013561 (2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers))

3D SDF for CFc000013561 (2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers))

3D-SDF for CFc000013561 (2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers))

PDB for CFc000013561 (2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers))

3D PDB for CFc000013561 (2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers))

SMILES for CFc000013561 (2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers))

INCHI for CFc000013561 (2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers))

Structure for CFc000013561 (2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers))

3D Structure for CFc000013561 (2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers))