2-(4-chlorophenyl)-2-pyridin-2-ylsulfanylacetonitrile

C13H9ClN2S — CID 3849865

IUPAC2-(4-chlorophenyl)-2-pyridin-2-ylsulfanylacetonitrile
SMILESN#CC(Sc1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2S/c14-11-6-4-10(5-7-11)12(9-15)17-13-3-1-2-8-16-13/h1-8,12H
InChIKeyKZPLSHJNCOXKFV-UHFFFAOYSA-N
MW260.75 g/mol
LogP4.09
Rot. Bonds3

About 2-(4-chlorophenyl)-2-pyridin-2-ylsulfanylacetonitrile

2-(4-chlorophenyl)-2-pyridin-2-ylsulfanylacetonitrile (PubChem CID 3849865) has the molecular formula C13H9ClN2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-pyridin-2-ylsulfanylacetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-pyridin-2-ylsulfanylacetonitrile
PubChem CID3849865
Molecular FormulaC13H9ClN2S
Molecular Weight260.75 g/mol
Exact Mass260.02
IUPAC Name2-(4-chlorophenyl)-2-pyridin-2-ylsulfanylacetonitrile
SMILESN#CC(Sc1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2S/c14-11-6-4-10(5-7-11)12(9-15)17-13-3-1-2-8-16-13/h1-8,12H
InChIKeyKZPLSHJNCOXKFV-UHFFFAOYSA-N
XLogP4.09
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-pyridin-2-ylsulfanylacetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-pyridin-2-ylsulfanylacetonitrile (CID 3849865) is 2-(4-chlorophenyl)-2-pyridin-2-ylsulfanylacetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-pyridin-2-ylsulfanylacetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-pyridin-2-ylsulfanylacetonitrile is N#CC(Sc1ccccn1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-pyridin-2-ylsulfanylacetonitrile?
The InChIKey is KZPLSHJNCOXKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2S/c14-11-6-4-10(5-7-11)12(9-15)17-13-3-1-2-8-16-13/h1-8,12H.
What are the key properties of 2-(4-chlorophenyl)-2-pyridin-2-ylsulfanylacetonitrile?
2-(4-chlorophenyl)-2-pyridin-2-ylsulfanylacetonitrile has a molecular weight of 260.75 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-pyridin-2-ylsulfanylacetonitrile is sourced from PubChem (CID 3849865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).