2-butylsulfinyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile

C23H22N2OS — CID 2193876

IUPAC2-butylsulfinyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCCCCS(=O)c1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C23H22N2OS/c1-3-4-14-27(26)23-21(16-24)20(18-8-6-5-7-9-18)15-22(25-23)19-12-10-17(2)11-13-19/h5-13,15H,3-4,14H2,1-2H3
InChIKeyZPOMALVSSRMCEE-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.50
Rot. Bonds6

About 2-butylsulfinyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile

2-butylsulfinyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 2193876) has the molecular formula C23H22N2OS and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-butylsulfinyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-butylsulfinyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
PubChem CID2193876
Molecular FormulaC23H22N2OS
Molecular Weight374.51 g/mol
Exact Mass374.15
IUPAC Name2-butylsulfinyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCCCCS(=O)c1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C23H22N2OS/c1-3-4-14-27(26)23-21(16-24)20(18-8-6-5-7-9-18)15-22(25-23)19-12-10-17(2)11-13-19/h5-13,15H,3-4,14H2,1-2H3
InChIKeyZPOMALVSSRMCEE-UHFFFAOYSA-N
XLogP5.50
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-butylsulfinyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile (CID 2193876) is 2-butylsulfinyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-butylsulfinyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-butylsulfinyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile is CCCCS(=O)c1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N.
What is the InChIKey of 2-butylsulfinyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is ZPOMALVSSRMCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2OS/c1-3-4-14-27(26)23-21(16-24)20(18-8-6-5-7-9-18)15-22(25-23)19-12-10-17(2)11-13-19/h5-13,15H,3-4,14H2,1-2H3.
What are the key properties of 2-butylsulfinyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
2-butylsulfinyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 374.51 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 2193876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).