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128917-84-0 molecular structure
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4,5,6-trimethyl-2-sulfanylpyridine-3-carbonitrile

ChemBase ID: 15051
Molecular Formular: C9H10N2S
Molecular Mass: 178.2541
Monoisotopic Mass: 178.05646933
SMILES and InChIs

SMILES:
C(#N)c1c(c(c(nc1S)C)C)C
Canonical SMILES:
N#Cc1c(S)nc(c(c1C)C)C
InChI:
InChI=1S/C9H10N2S/c1-5-6(2)8(4-10)9(12)11-7(5)3/h1-3H3,(H,11,12)
InChIKey:
PLYXVRVYCQKRHS-UHFFFAOYSA-N

Cite this record

CBID:15051 http://www.chembase.cn/molecule-15051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5,6-trimethyl-2-sulfanylpyridine-3-carbonitrile
IUPAC Traditional name
4,5,6-trimethyl-2-sulfanylpyridine-3-carbonitrile
Synonyms
2-Mercapto-4,5,6-trimethylnicotinonitrile
CAS Number
128917-84-0
MDL Number
MFCD00052657
PubChem SID
160978358
PubChem CID
684060

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 684060 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3944025  H Acceptors
H Donor LogD (pH = 5.5) 2.4522514 
LogD (pH = 7.4) 2.169891  Log P 2.4575472 
Molar Refractivity 52.6199 cm3 Polarizability 19.614548 Å3
Polar Surface Area 36.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
276°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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