2-(4-chlorophenyl)sulfanyl-4-methoxypyridine-3-carbonitrile

C13H9ClN2OS — CID 1470971

IUPAC2-(4-chlorophenyl)sulfanyl-4-methoxypyridine-3-carbonitrile
SMILESCOc1ccnc(Sc2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C13H9ClN2OS/c1-17-12-6-7-16-13(11(12)8-15)18-10-4-2-9(14)3-5-10/h2-7H,1H3
InChIKeyGEESZGDZSPRROZ-UHFFFAOYSA-N
MW276.75 g/mol
LogP3.77
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanyl-4-methoxypyridine-3-carbonitrile

2-(4-chlorophenyl)sulfanyl-4-methoxypyridine-3-carbonitrile (PubChem CID 1470971) has the molecular formula C13H9ClN2OS and a molecular weight of 276.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-4-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-4-methoxypyridine-3-carbonitrile
PubChem CID1470971
Molecular FormulaC13H9ClN2OS
Molecular Weight276.75 g/mol
Exact Mass276.01
IUPAC Name2-(4-chlorophenyl)sulfanyl-4-methoxypyridine-3-carbonitrile
SMILESCOc1ccnc(Sc2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C13H9ClN2OS/c1-17-12-6-7-16-13(11(12)8-15)18-10-4-2-9(14)3-5-10/h2-7H,1H3
InChIKeyGEESZGDZSPRROZ-UHFFFAOYSA-N
XLogP3.77
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-4-methoxypyridine-3-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-4-methoxypyridine-3-carbonitrile (CID 1470971) is 2-(4-chlorophenyl)sulfanyl-4-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-4-methoxypyridine-3-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-4-methoxypyridine-3-carbonitrile is COc1ccnc(Sc2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-4-methoxypyridine-3-carbonitrile?
The InChIKey is GEESZGDZSPRROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2OS/c1-17-12-6-7-16-13(11(12)8-15)18-10-4-2-9(14)3-5-10/h2-7H,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-4-methoxypyridine-3-carbonitrile?
2-(4-chlorophenyl)sulfanyl-4-methoxypyridine-3-carbonitrile has a molecular weight of 276.75 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-4-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 1470971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).