4,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile

C16H16N2S — CID 912926

IUPAC4,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2ccccc2C)n1
InChIInChI=1S/C16H16N2S/c1-11-6-4-5-7-14(11)10-19-16-15(9-17)12(2)8-13(3)18-16/h4-8H,10H2,1-3H3
InChIKeyKTAHBYILCJLFMP-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.17
Rot. Bonds3

About 4,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile

4,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 912926) has the molecular formula C16H16N2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID912926
Molecular FormulaC16H16N2S
Molecular Weight268.38 g/mol
Exact Mass268.10
IUPAC Name4,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2ccccc2C)n1
InChIInChI=1S/C16H16N2S/c1-11-6-4-5-7-14(11)10-19-16-15(9-17)12(2)8-13(3)18-16/h4-8H,10H2,1-3H3
InChIKeyKTAHBYILCJLFMP-UHFFFAOYSA-N
XLogP4.17
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Pyridinecarbonitrile, 4,6-dimethyl-2-(methylthio)-
CID 676604
Dimethyl({2-[(6-phenylpyridin-2-yl)sulfanyl]ethyl})amine
CID 9881600
4-Methyl-2-(methylsulfanyl)-6-phenylpyridine-3-carbonitrile
CID 710280
2-(6-cyclohexylpyridin-2-ylthio)-N,N-dimethylethanamine
CID 10015688
4,6-Dimethyl-2-[(4-nitrobenzyl)thio]nicotinonitrile
CID 736358
2-[(cyanomethyl)sulfanyl]-4-(cyclohex-3-en-1-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile
CID 652153
2-(2-methylprop-2-enylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 681230
2-(benzylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 681250
4,6-Diphenyl-2-prop-2-ynylsulfanylpyridine-3-carbonitrile
CID 1725159
N-benzyl-2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N-ethylacetamide
CID 5223232
2-(Benzylsulfanyl)-4,6-dimethylnicotinonitrile
CID 698489
Ethyl 2-[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridylthio]acetate
CID 1128972

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile (CID 912926) is 4,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCc2ccccc2C)n1.
What is the InChIKey of 4,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is KTAHBYILCJLFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-11-6-4-5-7-14(11)10-19-16-15(9-17)12(2)8-13(3)18-16/h4-8H,10H2,1-3H3.
What are the key properties of 4,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
4,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 268.38 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 912926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).