Showing Compound 2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine (FDB019687)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:31 UTC

Update date

2015-07-21 06:37:45 UTC

Primary ID

FDB019687

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine

Description

2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Based on a literature review very few articles have been published on 2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine.

CAS Number

92233-83-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.044 g/L	ALOGPS
logP	3.25	ALOGPS
logP	1.85	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	2.07	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	5	ChemAxon
Refractivity	66.55 m³·mol⁻¹	ChemAxon
Polarizability	27.42 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H20N2S

IUPAC name

2,3,5-trimethyl-6-[4-(methylsulfanyl)butyl]pyrazine

InChI Identifier

InChI=1S/C12H20N2S/c1-9-10(2)14-12(11(3)13-9)7-5-6-8-15-4/h5-8H2,1-4H3

InChI Key

KGBPITFLJDEWLV-UHFFFAOYSA-N

Isomeric SMILES

CSCCCCC1=C(C)N=C(C)C(C)=N1

Average Molecular Weight

224.366

Monoisotopic Molecular Weight

224.13471934

Classification

Description

Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrazines

Direct Parent

Pyrazines

Alternative Parents

Substituents

Pyrazine
Heteroaromatic compound
Azacycle
Dialkylthioether
Sulfenyl compound
Thioether
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 64.24%; H 8.98%; N 12.49%; S 14.29%	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	2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01rb-8920000000-d42571aca74a9554a2cc	Spectrum
Predicted GC-MS	2,3,5-Trimethyl-6-[4-(methylthio)butyl]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-0190000000-59292b936d88a19cf458	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-3790000000-363dbdcc9989983384d7	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9500000000-6f7c3d98e21fd80ef4fe	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dj-6290000000-7125a5de37a2b02dba65	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9020000000-3138313f4d3b925c5053	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-f2bb3e9b6ebc8d4d9eee	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-ec369e07f6294ed3cd06	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-b9340cd99ed5da0b6e11	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00l5-3900000000-6e62f02c4bab672b9da5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-63bf7b571c9050daa542	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0930000000-25f4640fbc20456b22df	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-6900000000-19d902a7de1e5ec11184	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

28709356

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

71328884

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40005

CRC / DFC (Dictionary of Food Compounds) ID

MCP94-P:MCP94-P

EAFUS ID

Not Available

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

Not Available

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

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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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine (FDB019687)

Structure for FDB019687 (2,3,5-Trimethyl-6-[4-(methylthio)butyl]pyrazine)