2-[(4-cyanophenyl)methylsulfanyl]pyridine-3-carbonitrile

C14H9N3S — CID 25252574

IUPAC2-[(4-cyanophenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(CSc2ncccc2C#N)cc1
InChIInChI=1S/C14H9N3S/c15-8-11-3-5-12(6-4-11)10-18-14-13(9-16)2-1-7-17-14/h1-7H,10H2
InChIKeyQXNDIZBBJKHESY-UHFFFAOYSA-N
MW251.31 g/mol
LogP3.12
Rot. Bonds3

About 2-[(4-cyanophenyl)methylsulfanyl]pyridine-3-carbonitrile

2-[(4-cyanophenyl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 25252574) has the molecular formula C14H9N3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID25252574
Molecular FormulaC14H9N3S
Molecular Weight251.31 g/mol
Exact Mass251.05
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(CSc2ncccc2C#N)cc1
InChIInChI=1S/C14H9N3S/c15-8-11-3-5-12(6-4-11)10-18-14-13(9-16)2-1-7-17-14/h1-7H,10H2
InChIKeyQXNDIZBBJKHESY-UHFFFAOYSA-N
XLogP3.12
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]pyridine-3-carbonitrile (CID 25252574) is 2-[(4-cyanophenyl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]pyridine-3-carbonitrile is N#Cc1ccc(CSc2ncccc2C#N)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is QXNDIZBBJKHESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3S/c15-8-11-3-5-12(6-4-11)10-18-14-13(9-16)2-1-7-17-14/h1-7H,10H2.
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]pyridine-3-carbonitrile?
2-[(4-cyanophenyl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 251.31 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 25252574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).