4-[2-(4-methoxyphenyl)sulfinyl-3-pyridinyl]benzonitrile

C19H14N2O2S — CID 53359817

IUPAC4-[2-(4-methoxyphenyl)sulfinyl-3-pyridinyl]benzonitrile
SMILESCOc1ccc(S(=O)c2ncccc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H14N2O2S/c1-23-16-8-10-17(11-9-16)24(22)19-18(3-2-12-21-19)15-6-4-14(13-20)5-7-15/h2-12H,1H3
InChIKeyPQBSQXAFMCGZDL-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.80
Rot. Bonds4

About 4-[2-(4-methoxyphenyl)sulfinyl-3-pyridinyl]benzonitrile

4-[2-(4-methoxyphenyl)sulfinyl-3-pyridinyl]benzonitrile (PubChem CID 53359817) has the molecular formula C19H14N2O2S and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)sulfinyl-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)sulfinyl-3-pyridinyl]benzonitrile
PubChem CID53359817
Molecular FormulaC19H14N2O2S
Molecular Weight334.40 g/mol
Exact Mass334.08
IUPAC Name4-[2-(4-methoxyphenyl)sulfinyl-3-pyridinyl]benzonitrile
SMILESCOc1ccc(S(=O)c2ncccc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H14N2O2S/c1-23-16-8-10-17(11-9-16)24(22)19-18(3-2-12-21-19)15-6-4-14(13-20)5-7-15/h2-12H,1H3
InChIKeyPQBSQXAFMCGZDL-UHFFFAOYSA-N
XLogP3.80
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)sulfinyl-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[2-(4-methoxyphenyl)sulfinyl-3-pyridinyl]benzonitrile (CID 53359817) is 4-[2-(4-methoxyphenyl)sulfinyl-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)sulfinyl-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[2-(4-methoxyphenyl)sulfinyl-3-pyridinyl]benzonitrile is COc1ccc(S(=O)c2ncccc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)sulfinyl-3-pyridinyl]benzonitrile?
The InChIKey is PQBSQXAFMCGZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2S/c1-23-16-8-10-17(11-9-16)24(22)19-18(3-2-12-21-19)15-6-4-14(13-20)5-7-15/h2-12H,1H3.
What are the key properties of 4-[2-(4-methoxyphenyl)sulfinyl-3-pyridinyl]benzonitrile?
4-[2-(4-methoxyphenyl)sulfinyl-3-pyridinyl]benzonitrile has a molecular weight of 334.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)sulfinyl-3-pyridinyl]benzonitrile is sourced from PubChem (CID 53359817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).