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

C16H15ClN2S — CID 755835

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile
SMILESCc1nc(SCc2ccccc2Cl)c(C#N)c(C)c1C
InChIInChI=1S/C16H15ClN2S/c1-10-11(2)14(8-18)16(19-12(10)3)20-9-13-6-4-5-7-15(13)17/h4-7H,9H2,1-3H3
InChIKeyXRZKTQGECISJLK-UHFFFAOYSA-N
MW302.83 g/mol
LogP4.82
Rot. Bonds3

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

2-[(2-chlorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile (PubChem CID 755835) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile
PubChem CID755835
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile
SMILESCc1nc(SCc2ccccc2Cl)c(C#N)c(C)c1C
InChIInChI=1S/C16H15ClN2S/c1-10-11(2)14(8-18)16(19-12(10)3)20-9-13-6-4-5-7-15(13)17/h4-7H,9H2,1-3H3
InChIKeyXRZKTQGECISJLK-UHFFFAOYSA-N
XLogP4.82
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-2-(methylsulfanyl)-6-phenylpyridine-3-carbonitrile
CID 710280
Pyridine-3-carbonitrile, 2-(2-chloro-6-fluorobenzylthio)-6-(2-thienyl)-
CID 632275
2-Amino-4-(2-chlorophenyl)-6-(ethylthio)pyridine-3,5-dicarbonitrile
CID 659287
2-(Benzylsulfanyl)-4,6-dimethylnicotinonitrile
CID 698489
2-(Ethylsulfanyl)-4,6-diphenylnicotinonitrile
CID 1731287
5-(4-Chlorophenyl)-6-(2,4-dichlorophenyl)-2-(4-fluorophenylthio)nicotinonitrile
CID 10311095
2-Butan-2-ylsulfanyl-5-(2,4-dichlorophenyl)-3,6-diethylpyrazine
CID 22248970
2-((2-Chlorobenzyl)thio)-4-(methoxymethyl)-6-methylnicotinonitrile
CID 708959
2-(4-Chloro-benzylsulfanyl)-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 697581
2-[(2-Chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile
CID 755898
2-(methylsulfanyl)-4-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 845556
4,6-Dimethyl-2-(2-methyl-benzylsulfanyl)-nicotinonitrile
CID 912926

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile (CID 755835) is 2-[(2-chlorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile is Cc1nc(SCc2ccccc2Cl)c(C#N)c(C)c1C.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile?
The InChIKey is XRZKTQGECISJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c1-10-11(2)14(8-18)16(19-12(10)3)20-9-13-6-4-5-7-15(13)17/h4-7H,9H2,1-3H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile?
2-[(2-chlorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile has a molecular weight of 302.83 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile is sourced from PubChem (CID 755835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).