6-(4-bromophenyl)-2-[(R)-butylsulfinyl]-4-phenylpyridine-3-carbonitrile

C22H19BrN2OS — CID 40901483

IUPAC6-(4-bromophenyl)-2-[(R)-butylsulfinyl]-4-phenylpyridine-3-carbonitrile
SMILESCCCC[S@@](=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C22H19BrN2OS/c1-2-3-13-27(26)22-20(15-24)19(16-7-5-4-6-8-16)14-21(25-22)17-9-11-18(23)12-10-17/h4-12,14H,2-3,13H2,1H3/t27-/m1/s1
InChIKeyIEZCROJHWUNORM-HHHXNRCGSA-N
MW439.38 g/mol
LogP5.96
Rot. Bonds6

About 6-(4-bromophenyl)-2-[(R)-butylsulfinyl]-4-phenylpyridine-3-carbonitrile

6-(4-bromophenyl)-2-[(R)-butylsulfinyl]-4-phenylpyridine-3-carbonitrile (PubChem CID 40901483) has the molecular formula C22H19BrN2OS and a molecular weight of 439.38 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-[(R)-butylsulfinyl]-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-[(R)-butylsulfinyl]-4-phenylpyridine-3-carbonitrile
PubChem CID40901483
Molecular FormulaC22H19BrN2OS
Molecular Weight439.38 g/mol
Exact Mass438.04
IUPAC Name6-(4-bromophenyl)-2-[(R)-butylsulfinyl]-4-phenylpyridine-3-carbonitrile
SMILESCCCC[S@@](=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C22H19BrN2OS/c1-2-3-13-27(26)22-20(15-24)19(16-7-5-4-6-8-16)14-21(25-22)17-9-11-18(23)12-10-17/h4-12,14H,2-3,13H2,1H3/t27-/m1/s1
InChIKeyIEZCROJHWUNORM-HHHXNRCGSA-N
XLogP5.96
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-bromophenyl)-2-[(S)-butylsulfinyl]-4-phenylpyridine-3-carbonitrile
CID 40901484
2-butylsulfinyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 2193876
6-(4-bromophenyl)-2-ethoxy-4-phenylpyridine-3-carbonitrile
CID 3112245
6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile
CID 3326274
6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile
CID 3348807
2-benzylsulfanyl-6-(4-bromophenyl)-4-phenylpyridine-3-carbonitrile
CID 3125938
2-ethyl-4,6-diphenylpyridine-3-carbonitrile
CID 102404081
6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile
CID 92905894
6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile
CID 3613815
6-(4-methylphenyl)-2,4-diphenylpyridine-3-carbonitrile
CID 12575122
2-methyl-4,6-diphenylpyridine-3-carbonitrile
CID 4135564
N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 3123152

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-[(R)-butylsulfinyl]-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 6-(4-bromophenyl)-2-[(R)-butylsulfinyl]-4-phenylpyridine-3-carbonitrile (CID 40901483) is 6-(4-bromophenyl)-2-[(R)-butylsulfinyl]-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-bromophenyl)-2-[(R)-butylsulfinyl]-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 6-(4-bromophenyl)-2-[(R)-butylsulfinyl]-4-phenylpyridine-3-carbonitrile is CCCC[S@@](=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N.
What is the InChIKey of 6-(4-bromophenyl)-2-[(R)-butylsulfinyl]-4-phenylpyridine-3-carbonitrile?
The InChIKey is IEZCROJHWUNORM-HHHXNRCGSA-N. The full InChI is InChI=1S/C22H19BrN2OS/c1-2-3-13-27(26)22-20(15-24)19(16-7-5-4-6-8-16)14-21(25-22)17-9-11-18(23)12-10-17/h4-12,14H,2-3,13H2,1H3/t27-/m1/s1.
What are the key properties of 6-(4-bromophenyl)-2-[(R)-butylsulfinyl]-4-phenylpyridine-3-carbonitrile?
6-(4-bromophenyl)-2-[(R)-butylsulfinyl]-4-phenylpyridine-3-carbonitrile has a molecular weight of 439.38 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-[(R)-butylsulfinyl]-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 40901483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).