6-(3-chlorophenyl)-4-methylsulfanyl-2-oxo-1H-pyridine-3-carbonitrile

C13H9ClN2OS — CID 118725935

IUPAC6-(3-chlorophenyl)-4-methylsulfanyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCSc1cc(-c2cccc(Cl)c2)[nH]c(=O)c1C#N
InChIInChI=1S/C13H9ClN2OS/c1-18-12-6-11(16-13(17)10(12)7-15)8-3-2-4-9(14)5-8/h2-6H,1H3,(H,16,17)
InChIKeyLBQTWIRKFMTMEY-UHFFFAOYSA-N
MW276.75 g/mol
LogP3.29
Rot. Bonds2

About 6-(3-chlorophenyl)-4-methylsulfanyl-2-oxo-1H-pyridine-3-carbonitrile

6-(3-chlorophenyl)-4-methylsulfanyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 118725935) has the molecular formula C13H9ClN2OS and a molecular weight of 276.75 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-4-methylsulfanyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3-chlorophenyl)-4-methylsulfanyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID118725935
Molecular FormulaC13H9ClN2OS
Molecular Weight276.75 g/mol
Exact Mass276.01
IUPAC Name6-(3-chlorophenyl)-4-methylsulfanyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCSc1cc(-c2cccc(Cl)c2)[nH]c(=O)c1C#N
InChIInChI=1S/C13H9ClN2OS/c1-18-12-6-11(16-13(17)10(12)7-15)8-3-2-4-9(14)5-8/h2-6H,1H3,(H,16,17)
InChIKeyLBQTWIRKFMTMEY-UHFFFAOYSA-N
XLogP3.29
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-4-methylsulfanyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(3-chlorophenyl)-4-methylsulfanyl-2-oxo-1H-pyridine-3-carbonitrile (CID 118725935) is 6-(3-chlorophenyl)-4-methylsulfanyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3-chlorophenyl)-4-methylsulfanyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(3-chlorophenyl)-4-methylsulfanyl-2-oxo-1H-pyridine-3-carbonitrile is CSc1cc(-c2cccc(Cl)c2)[nH]c(=O)c1C#N.
What is the InChIKey of 6-(3-chlorophenyl)-4-methylsulfanyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is LBQTWIRKFMTMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2OS/c1-18-12-6-11(16-13(17)10(12)7-15)8-3-2-4-9(14)5-8/h2-6H,1H3,(H,16,17).
What are the key properties of 6-(3-chlorophenyl)-4-methylsulfanyl-2-oxo-1H-pyridine-3-carbonitrile?
6-(3-chlorophenyl)-4-methylsulfanyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 276.75 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-4-methylsulfanyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 118725935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).