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

C28H24N2O2S2 — CID 3343653

IUPAC2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(O)CS(=O)Cc1ccccc1
InChIInChI=1S/C28H24N2O2S2/c29-17-26-25(22-12-6-2-7-13-22)16-27(23-14-8-3-9-15-23)30-28(26)33-18-24(31)20-34(32)19-21-10-4-1-5-11-21/h1-16,24,31H,18-20H2
InChIKeyDCJMZCSYKUGBGE-UHFFFAOYSA-N
MW484.65 g/mol
LogP5.69
Rot. Bonds9

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

2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile (PubChem CID 3343653) has the molecular formula C28H24N2O2S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile
PubChem CID3343653
Molecular FormulaC28H24N2O2S2
Molecular Weight484.65 g/mol
Exact Mass484.13
IUPAC Name2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(O)CS(=O)Cc1ccccc1
InChIInChI=1S/C28H24N2O2S2/c29-17-26-25(22-12-6-2-7-13-22)16-27(23-14-8-3-9-15-23)30-28(26)33-18-24(31)20-34(32)19-21-10-4-1-5-11-21/h1-16,24,31H,18-20H2
InChIKeyDCJMZCSYKUGBGE-UHFFFAOYSA-N
XLogP5.69
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
The IUPAC name of 2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile (CID 3343653) is 2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
The canonical SMILES for 2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile is N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(O)CS(=O)Cc1ccccc1.
What is the InChIKey of 2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
The InChIKey is DCJMZCSYKUGBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2S2/c29-17-26-25(22-12-6-2-7-13-22)16-27(23-14-8-3-9-15-23)30-28(26)33-18-24(31)20-34(32)19-21-10-4-1-5-11-21/h1-16,24,31H,18-20H2.
What are the key properties of 2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile has a molecular weight of 484.65 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile is sourced from PubChem (CID 3343653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).