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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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).