3-chloro-4-(pyridin-2-ylsulfanylmethyl)benzonitrile

C13H9ClN2S — CID 726070

IUPAC3-chloro-4-(pyridin-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(CSc2ccccn2)c(Cl)c1
InChIInChI=1S/C13H9ClN2S/c14-12-7-10(8-15)4-5-11(12)9-17-13-3-1-2-6-16-13/h1-7H,9H2
InChIKeyQQCQUIVGPSDAPI-UHFFFAOYSA-N
MW260.75 g/mol
LogP3.90
Rot. Bonds3

About 3-chloro-4-(pyridin-2-ylsulfanylmethyl)benzonitrile

3-chloro-4-(pyridin-2-ylsulfanylmethyl)benzonitrile (PubChem CID 726070) has the molecular formula C13H9ClN2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 3-chloro-4-(pyridin-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(pyridin-2-ylsulfanylmethyl)benzonitrile
PubChem CID726070
Molecular FormulaC13H9ClN2S
Molecular Weight260.75 g/mol
Exact Mass260.02
IUPAC Name3-chloro-4-(pyridin-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(CSc2ccccn2)c(Cl)c1
InChIInChI=1S/C13H9ClN2S/c14-12-7-10(8-15)4-5-11(12)9-17-13-3-1-2-6-16-13/h1-7H,9H2
InChIKeyQQCQUIVGPSDAPI-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(pyridin-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 3-chloro-4-(pyridin-2-ylsulfanylmethyl)benzonitrile (CID 726070) is 3-chloro-4-(pyridin-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(pyridin-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 3-chloro-4-(pyridin-2-ylsulfanylmethyl)benzonitrile is N#Cc1ccc(CSc2ccccn2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(pyridin-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is QQCQUIVGPSDAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2S/c14-12-7-10(8-15)4-5-11(12)9-17-13-3-1-2-6-16-13/h1-7H,9H2.
What are the key properties of 3-chloro-4-(pyridin-2-ylsulfanylmethyl)benzonitrile?
3-chloro-4-(pyridin-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 260.75 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(pyridin-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 726070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).