2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile

C13H8ClFN2S — CID 25252573

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C13H8ClFN2S/c14-11-4-1-5-12(15)10(11)8-18-13-9(7-16)3-2-6-17-13/h1-6H,8H2
InChIKeyYLIYVHLLLXWSLR-UHFFFAOYSA-N
MW278.74 g/mol
LogP4.04
Rot. Bonds3

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 25252573) has the molecular formula C13H8ClFN2S and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID25252573
Molecular FormulaC13H8ClFN2S
Molecular Weight278.74 g/mol
Exact Mass278.01
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C13H8ClFN2S/c14-11-4-1-5-12(15)10(11)8-18-13-9(7-16)3-2-6-17-13/h1-6H,8H2
InChIKeyYLIYVHLLLXWSLR-UHFFFAOYSA-N
XLogP4.04
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile (CID 25252573) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile is N#Cc1cccnc1SCc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is YLIYVHLLLXWSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2S/c14-11-4-1-5-12(15)10(11)8-18-13-9(7-16)3-2-6-17-13/h1-6H,8H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 278.74 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 25252573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).