4-(pyridin-2-ylsulfanylmethyl)benzonitrile

C13H10N2S — CID 4301223

IUPAC4-(pyridin-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(CSc2ccccn2)cc1
InChIInChI=1S/C13H10N2S/c14-9-11-4-6-12(7-5-11)10-16-13-3-1-2-8-15-13/h1-8H,10H2
InChIKeyLLAOBQRLIQOZLB-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.25
Rot. Bonds3

About 4-(pyridin-2-ylsulfanylmethyl)benzonitrile

4-(pyridin-2-ylsulfanylmethyl)benzonitrile (PubChem CID 4301223) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 4-(pyridin-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(pyridin-2-ylsulfanylmethyl)benzonitrile
PubChem CID4301223
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name4-(pyridin-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(CSc2ccccn2)cc1
InChIInChI=1S/C13H10N2S/c14-9-11-4-6-12(7-5-11)10-16-13-3-1-2-8-15-13/h1-8H,10H2
InChIKeyLLAOBQRLIQOZLB-UHFFFAOYSA-N
XLogP3.25
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 4-(pyridin-2-ylsulfanylmethyl)benzonitrile (CID 4301223) is 4-(pyridin-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 4-(pyridin-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 4-(pyridin-2-ylsulfanylmethyl)benzonitrile is N#Cc1ccc(CSc2ccccn2)cc1.
What is the InChIKey of 4-(pyridin-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is LLAOBQRLIQOZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c14-9-11-4-6-12(7-5-11)10-16-13-3-1-2-8-15-13/h1-8H,10H2.
What are the key properties of 4-(pyridin-2-ylsulfanylmethyl)benzonitrile?
4-(pyridin-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 226.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 4301223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).