4-(2-chloroethylsulfanyl)pyridine-2-carbonitrile

C8H7ClN2S — CID 62926772

IUPAC4-(2-chloroethylsulfanyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(SCCCl)ccn1
InChIInChI=1S/C8H7ClN2S/c9-2-4-12-8-1-3-11-7(5-8)6-10/h1,3,5H,2,4H2
InChIKeyAMLJEMMOOSOEFK-UHFFFAOYSA-N
MW198.68 g/mol
LogP2.28
Rot. Bonds3

About 4-(2-chloroethylsulfanyl)pyridine-2-carbonitrile

4-(2-chloroethylsulfanyl)pyridine-2-carbonitrile (PubChem CID 62926772) has the molecular formula C8H7ClN2S and a molecular weight of 198.68 g/mol. Its IUPAC name is 4-(2-chloroethylsulfanyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(2-chloroethylsulfanyl)pyridine-2-carbonitrile
PubChem CID62926772
Molecular FormulaC8H7ClN2S
Molecular Weight198.68 g/mol
Exact Mass198.00
IUPAC Name4-(2-chloroethylsulfanyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(SCCCl)ccn1
InChIInChI=1S/C8H7ClN2S/c9-2-4-12-8-1-3-11-7(5-8)6-10/h1,3,5H,2,4H2
InChIKeyAMLJEMMOOSOEFK-UHFFFAOYSA-N
XLogP2.28
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.68
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethylsulfanyl)pyridine-2-carbonitrile?
The IUPAC name of 4-(2-chloroethylsulfanyl)pyridine-2-carbonitrile (CID 62926772) is 4-(2-chloroethylsulfanyl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(2-chloroethylsulfanyl)pyridine-2-carbonitrile?
The canonical SMILES for 4-(2-chloroethylsulfanyl)pyridine-2-carbonitrile is N#Cc1cc(SCCCl)ccn1.
What is the InChIKey of 4-(2-chloroethylsulfanyl)pyridine-2-carbonitrile?
The InChIKey is AMLJEMMOOSOEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2S/c9-2-4-12-8-1-3-11-7(5-8)6-10/h1,3,5H,2,4H2.
What are the key properties of 4-(2-chloroethylsulfanyl)pyridine-2-carbonitrile?
4-(2-chloroethylsulfanyl)pyridine-2-carbonitrile has a molecular weight of 198.68 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethylsulfanyl)pyridine-2-carbonitrile is sourced from PubChem (CID 62926772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).