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

C13H9ClN2S — CID 114790416

IUPAC3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1SCc1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2S/c14-11-5-3-10(4-6-11)9-17-13-2-1-7-16-12(13)8-15/h1-7H,9H2
InChIKeySGHXRDBHPVHATP-UHFFFAOYSA-N
MW260.75 g/mol
LogP3.90
Rot. Bonds3

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

3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carbonitrile (PubChem CID 114790416) has the molecular formula C13H9ClN2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carbonitrile
PubChem CID114790416
Molecular FormulaC13H9ClN2S
Molecular Weight260.75 g/mol
Exact Mass260.02
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1SCc1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2S/c14-11-5-3-10(4-6-11)9-17-13-2-1-7-16-12(13)8-15/h1-7H,9H2
InChIKeySGHXRDBHPVHATP-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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Related Compounds

3-[(4-chlorophenyl)methoxymethyl]pyridine-2-carbonitrile
CID 65125922
3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 114791988
3-[(3-amino-4-pyridinyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 62894086
3-[[(4-propan-2-ylphenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 62893550
2-fluoro-5-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 103758898
4-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 19931724
3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile
CID 62919246
2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile
CID 107536945
4-[(2-fluorophenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63885602
2-[(4-chlorophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine
CID 580871
N-(4-chlorophenyl)-3-(pyridin-4-ylmethylsulfanyl)pyridine-2-carboxamide
CID 23093763
3-(2-aminoethyl)pyridine-2-carbonitrile
CID 83872418

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carbonitrile (CID 114790416) is 3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carbonitrile is N#Cc1ncccc1SCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carbonitrile?
The InChIKey is SGHXRDBHPVHATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2S/c14-11-5-3-10(4-6-11)9-17-13-2-1-7-16-12(13)8-15/h1-7H,9H2.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carbonitrile?
3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carbonitrile 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 3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carbonitrile is sourced from PubChem (CID 114790416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).