2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C15H13ClN2S — CID 691477

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H13ClN2S/c1-10-7-11(2)18-15(14(10)8-17)19-9-12-3-5-13(16)6-4-12/h3-7H,9H2,1-2H3
InChIKeyIUZXSGUVMSCXBF-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.52
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 691477) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID691477
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H13ClN2S/c1-10-7-11(2)18-15(14(10)8-17)19-9-12-3-5-13(16)6-4-12/h3-7H,9H2,1-2H3
InChIKeyIUZXSGUVMSCXBF-UHFFFAOYSA-N
XLogP4.52
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Pyridinecarbonitrile, 4,6-dimethyl-2-(methylthio)-
CID 676604
4-Methyl-2-(methylsulfanyl)-6-phenylpyridine-3-carbonitrile
CID 710280
2-[(4-Chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 2055113
2-(Benzylsulfanyl)-4,6-dimethylnicotinonitrile
CID 698489
[4-(4-Chloro-phenyl)-3-cyano-6-phenyl-pyridin-2-ylsulfanyl]-acetic acid
CID 1117435
2-(Ethylsulfanyl)-4,6-diphenylnicotinonitrile
CID 1731287
2-((2-Chlorobenzyl)thio)-4-(methoxymethyl)-6-methylnicotinonitrile
CID 708959
2-(4-Chlorophenyl)-2-(6-methylpyridin-2-yl)acetonitrile (18)
CID 56604824
6-((4-Chlorophenyl)(cyano)methyl)-3-methyl picolinonitrile (22)
CID 56604838
6-((4-Chlorophenyl)(cyano)methyl)picolinonitrile (17)
CID 56604848
2-(4-Chloro-benzylsulfanyl)-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 697581
2-{[2-(Benzylsulfonyl)ethyl]thio}-4,6-dimethylnicotinonitrile
CID 893857

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 691477) is 2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is IUZXSGUVMSCXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c1-10-7-11(2)18-15(14(10)8-17)19-9-12-3-5-13(16)6-4-12/h3-7H,9H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 288.80 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 691477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).