2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile

C25H26N2O3S2 — CID 3343649

IUPAC2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile
SMILESCCCCS(=O)(=O)CC(O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C25H26N2O3S2/c1-2-3-14-32(29,30)18-21(28)17-31-25-23(16-26)22(19-10-6-4-7-11-19)15-24(27-25)20-12-8-5-9-13-20/h4-13,15,21,28H,2-3,14,17-18H2,1H3
InChIKeyDCHILUUHPPZWGO-UHFFFAOYSA-N
MW466.63 g/mol
LogP4.96
Rot. Bonds10

About 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile

2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile (PubChem CID 3343649) has the molecular formula C25H26N2O3S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile
PubChem CID3343649
Molecular FormulaC25H26N2O3S2
Molecular Weight466.63 g/mol
Exact Mass466.14
IUPAC Name2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile
SMILESCCCCS(=O)(=O)CC(O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C25H26N2O3S2/c1-2-3-14-32(29,30)18-21(28)17-31-25-23(16-26)22(19-10-6-4-7-11-19)15-24(27-25)20-12-8-5-9-13-20/h4-13,15,21,28H,2-3,14,17-18H2,1H3
InChIKeyDCHILUUHPPZWGO-UHFFFAOYSA-N
XLogP4.96
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3346994
2-(2-ethylsulfonylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile
CID 3380391
6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile
CID 3348807
2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3125152
2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]sulfanyl-4-(4-methylphenyl)-6-phenylpyridine-3-carbonitrile
CID 1040571
2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3354094
2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3352499
2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 2942820
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3352624
2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3354217
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
CID 53270290
6-(4-bromophenyl)-2-[(2S)-3-[(S)-(4-chlorophenyl)methylsulfinyl]-2-hydroxypropyl]sulfanyl-4-phenylpyridine-3-carbonitrile
CID 92905899

Frequently Asked Questions

What is the IUPAC name of 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
The IUPAC name of 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile (CID 3343649) is 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
The canonical SMILES for 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile is CCCCS(=O)(=O)CC(O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N.
What is the InChIKey of 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
The InChIKey is DCHILUUHPPZWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S2/c1-2-3-14-32(29,30)18-21(28)17-31-25-23(16-26)22(19-10-6-4-7-11-19)15-24(27-25)20-12-8-5-9-13-20/h4-13,15,21,28H,2-3,14,17-18H2,1H3.
What are the key properties of 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile has a molecular weight of 466.63 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile is sourced from PubChem (CID 3343649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).