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

C15H12Cl2N2S — CID 714283

IUPAC5-chloro-2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1nc(SCc2ccc(Cl)cc2)c(C#N)c(C)c1Cl
InChIInChI=1S/C15H12Cl2N2S/c1-9-13(7-18)15(19-10(2)14(9)17)20-8-11-3-5-12(16)6-4-11/h3-6H,8H2,1-2H3
InChIKeyIRXQFHLOCRPUTH-UHFFFAOYSA-N
MW323.25 g/mol
LogP5.17
Rot. Bonds3

About 5-chloro-2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

5-chloro-2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 714283) has the molecular formula C15H12Cl2N2S and a molecular weight of 323.25 g/mol. Its IUPAC name is 5-chloro-2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID714283
Molecular FormulaC15H12Cl2N2S
Molecular Weight323.25 g/mol
Exact Mass322.01
IUPAC Name5-chloro-2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1nc(SCc2ccc(Cl)cc2)c(C#N)c(C)c1Cl
InChIInChI=1S/C15H12Cl2N2S/c1-9-13(7-18)15(19-10(2)14(9)17)20-8-11-3-5-12(16)6-4-11/h3-6H,8H2,1-2H3
InChIKeyIRXQFHLOCRPUTH-UHFFFAOYSA-N
XLogP5.17
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.25
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-Butan-2-ylsulfanyl-5-(2,4-dichlorophenyl)-3,6-diethylpyrazine
CID 22248970
2-(4-Chloro-benzylsulfanyl)-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 697581
4,6-Dimethyl-2-(2-methyl-benzylsulfanyl)-nicotinonitrile
CID 912926
2-({2-[(4-Chlorobenzyl)sulfonyl]ethyl}thio)-4,6-dimethylnicotinonitrile
CID 1160042
2-[(Cyanomethyl)sulfanyl]-6-ethyl-5-methylnicotinonitrile
CID 1714105
2-[(3-chlorobenzyl)sulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 1773874
2-({[(4-Chlorobenzyl)sulfinyl]methyl}thio)-4,6-dimethylnicotinonitrile
CID 3245806
2-{[(Benzylsulfanyl)methyl]sulfanyl}-4,6-dimethylpyridine-3-carbonitrile
CID 4671147

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 5-chloro-2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 714283) is 5-chloro-2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1nc(SCc2ccc(Cl)cc2)c(C#N)c(C)c1Cl.
What is the InChIKey of 5-chloro-2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is IRXQFHLOCRPUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2S/c1-9-13(7-18)15(19-10(2)14(9)17)20-8-11-3-5-12(16)6-4-11/h3-6H,8H2,1-2H3.
What are the key properties of 5-chloro-2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
5-chloro-2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 323.25 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-chlorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 714283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).