3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile

C16H16N2S — CID 102924899

IUPAC3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile
SMILESCc1cc(C)nc(SCC(C#N)c2ccccc2)c1
InChIInChI=1S/C16H16N2S/c1-12-8-13(2)18-16(9-12)19-11-15(10-17)14-6-4-3-5-7-14/h3-9,15H,11H2,1-2H3
InChIKeyLLKMMHCUSFEREV-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.10
Rot. Bonds4

About 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile

3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile (PubChem CID 102924899) has the molecular formula C16H16N2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile
PubChem CID102924899
Molecular FormulaC16H16N2S
Molecular Weight268.38 g/mol
Exact Mass268.10
IUPAC Name3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile
SMILESCc1cc(C)nc(SCC(C#N)c2ccccc2)c1
InChIInChI=1S/C16H16N2S/c1-12-8-13(2)18-16(9-12)19-11-15(10-17)14-6-4-3-5-7-14/h3-9,15H,11H2,1-2H3
InChIKeyLLKMMHCUSFEREV-UHFFFAOYSA-N
XLogP4.10
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminophenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanol
CID 102924753
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
CID 64536573
2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile
CID 102925625
2-phenyl-3-pyrimidin-4-ylsulfanylpropanenitrile
CID 64536184
1-(3,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine
CID 102926515
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-1-(4-methylphenyl)ethanamine
CID 102926336
3-(3,5-dimethylpyrazol-1-yl)-2-phenylpropanenitrile
CID 64535776
3-(6-methyl-2-pyridinyl)-2-phenylpropanenitrile
CID 613685
1-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N,3-dimethylbutan-2-amine
CID 102926419
5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile
CID 82136917
3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile
CID 107770628
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
CID 64535790

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile?
The IUPAC name of 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile (CID 102924899) is 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile?
The canonical SMILES for 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile is Cc1cc(C)nc(SCC(C#N)c2ccccc2)c1.
What is the InChIKey of 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile?
The InChIKey is LLKMMHCUSFEREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-12-8-13(2)18-16(9-12)19-11-15(10-17)14-6-4-3-5-7-14/h3-9,15H,11H2,1-2H3.
What are the key properties of 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile?
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile has a molecular weight of 268.38 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile is sourced from PubChem (CID 102924899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).