4-[(4-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile

C13H9ClN2S — CID 71303032

IUPAC4-[(4-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2cc(Cl)ccn2)cc1
InChIInChI=1S/C13H9ClN2S/c14-12-5-6-16-13(7-12)17-9-11-3-1-10(8-15)2-4-11/h1-7H,9H2
InChIKeyXLXHFYLNOFFBCC-UHFFFAOYSA-N
MW260.75 g/mol
LogP3.90
Rot. Bonds3

About 4-[(4-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile

4-[(4-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile (PubChem CID 71303032) has the molecular formula C13H9ClN2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 4-[(4-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile
PubChem CID71303032
Molecular FormulaC13H9ClN2S
Molecular Weight260.75 g/mol
Exact Mass260.02
IUPAC Name4-[(4-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2cc(Cl)ccn2)cc1
InChIInChI=1S/C13H9ClN2S/c14-12-5-6-16-13(7-12)17-9-11-3-1-10(8-15)2-4-11/h1-7H,9H2
InChIKeyXLXHFYLNOFFBCC-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 4-[(4-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(4-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile (CID 71303032) is 4-[(4-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(4-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2cc(Cl)ccn2)cc1.
What is the InChIKey of 4-[(4-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile?
The InChIKey is XLXHFYLNOFFBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2S/c14-12-5-6-16-13(7-12)17-9-11-3-1-10(8-15)2-4-11/h1-7H,9H2.
What are the key properties of 4-[(4-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile?
4-[(4-chloro-2-pyridinyl)sulfanylmethyl]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 4-[(4-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 71303032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).