5-[(2-chlorophenyl)methyl]-3-sulfanylpyridine-2-carbonitrile

C13H9ClN2S — CID 70575710

IUPAC5-[(2-chlorophenyl)methyl]-3-sulfanylpyridine-2-carbonitrile
SMILESN#Cc1ncc(Cc2ccccc2Cl)cc1S
InChIInChI=1S/C13H9ClN2S/c14-11-4-2-1-3-10(11)5-9-6-13(17)12(7-15)16-8-9/h1-4,6,8,17H,5H2
InChIKeyRNQINTYCKGKBRC-UHFFFAOYSA-N
MW260.75 g/mol
LogP3.49
Rot. Bonds2

About 5-[(2-chlorophenyl)methyl]-3-sulfanylpyridine-2-carbonitrile

5-[(2-chlorophenyl)methyl]-3-sulfanylpyridine-2-carbonitrile (PubChem CID 70575710) has the molecular formula C13H9ClN2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-3-sulfanylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-3-sulfanylpyridine-2-carbonitrile
PubChem CID70575710
Molecular FormulaC13H9ClN2S
Molecular Weight260.75 g/mol
Exact Mass260.02
IUPAC Name5-[(2-chlorophenyl)methyl]-3-sulfanylpyridine-2-carbonitrile
SMILESN#Cc1ncc(Cc2ccccc2Cl)cc1S
InChIInChI=1S/C13H9ClN2S/c14-11-4-2-1-3-10(11)5-9-6-13(17)12(7-15)16-8-9/h1-4,6,8,17H,5H2
InChIKeyRNQINTYCKGKBRC-UHFFFAOYSA-N
XLogP3.49
TPSA36.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4'-Chlorobenzyl)pyridine
CID 78054
alpha-(4-Chlorophenyl)-2-pyridineacetonitrile
CID 99025
3-(2-(3-Chlorophenyl)ethyl)-2-pyridinecarbonitrile
CID 4123225
2-Chloro-5-phenylnicotinonitrile
CID 2764043
Pyridine, 2-(2-(chlorophenyl)vinyl)-, trans-
CID 5463445
(2-(2-Chlorophenyl)pyridin-3-yl)methanamine
CID 44408767
2-(4-Chlorophenyl)-2-(5-chloropyridin-2-yl) acetonitrile (14)
CID 14842828
2-(4-Chlorophenyl)-2-(5-methylpyridin-2-yl) acetonitrile (19)
CID 56604842
2-(3-Chloropyridin-2-yl)-2-(2,4-dichlorophenyl) acetonitrile (35)
CID 56604874
2-(4-Chlorophenyl)-2-(3-chloropyridin-2-yl) acetonitrile (15)
CID 56604893
2-(4-Chlorophenyl)pyridine
CID 2757849
6-(Cyano(2,4-dichlorophenyl)methyl)nicotinonitrile (34)
CID 56604831

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-3-sulfanylpyridine-2-carbonitrile?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-3-sulfanylpyridine-2-carbonitrile (CID 70575710) is 5-[(2-chlorophenyl)methyl]-3-sulfanylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-3-sulfanylpyridine-2-carbonitrile?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-3-sulfanylpyridine-2-carbonitrile is N#Cc1ncc(Cc2ccccc2Cl)cc1S.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-3-sulfanylpyridine-2-carbonitrile?
The InChIKey is RNQINTYCKGKBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2S/c14-11-4-2-1-3-10(11)5-9-6-13(17)12(7-15)16-8-9/h1-4,6,8,17H,5H2.
What are the key properties of 5-[(2-chlorophenyl)methyl]-3-sulfanylpyridine-2-carbonitrile?
5-[(2-chlorophenyl)methyl]-3-sulfanylpyridine-2-carbonitrile has a molecular weight of 260.75 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-3-sulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 70575710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).