2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile

C27H22N2OS2 — CID 3317762

IUPAC2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCS(=O)Cc1ccccc1
InChIInChI=1S/C27H22N2OS2/c28-19-25-24(22-12-6-2-7-13-22)18-26(23-14-8-3-9-15-23)29-27(25)31-16-17-32(30)20-21-10-4-1-5-11-21/h1-15,18H,16-17,20H2
InChIKeyXOALZASRKGJAIR-UHFFFAOYSA-N
MW454.62 g/mol
LogP6.33
Rot. Bonds8

About 2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile

2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile (PubChem CID 3317762) has the molecular formula C27H22N2OS2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile
PubChem CID3317762
Molecular FormulaC27H22N2OS2
Molecular Weight454.62 g/mol
Exact Mass454.12
IUPAC Name2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCS(=O)Cc1ccccc1
InChIInChI=1S/C27H22N2OS2/c28-19-25-24(22-12-6-2-7-13-22)18-26(23-14-8-3-9-15-23)29-27(25)31-16-17-32(30)20-21-10-4-1-5-11-21/h1-15,18H,16-17,20H2
InChIKeyXOALZASRKGJAIR-UHFFFAOYSA-N
XLogP6.33
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-bromophenyl)-2-[2-[(S)-(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4-phenylpyridine-3-carbonitrile
CID 92905894
2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3322471
2-benzylsulfanyl-6-(4-bromophenyl)-4-phenylpyridine-3-carbonitrile
CID 3125938
2-(2-ethylsulfonylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile
CID 3380391
2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3336349
6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile
CID 3326274
6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile
CID 92905899
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
CID 53270290
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 3104342
2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3330687
N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3901390
2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3165607

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile?
The IUPAC name of 2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile (CID 3317762) is 2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile?
The canonical SMILES for 2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile is N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCS(=O)Cc1ccccc1.
What is the InChIKey of 2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile?
The InChIKey is XOALZASRKGJAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2OS2/c28-19-25-24(22-12-6-2-7-13-22)18-26(23-14-8-3-9-15-23)29-27(25)31-16-17-32(30)20-21-10-4-1-5-11-21/h1-15,18H,16-17,20H2.
What are the key properties of 2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile?
2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile has a molecular weight of 454.62 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfinylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile is sourced from PubChem (CID 3317762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).