2-[(4-chloro-2-fluorophenyl)methylsulfanyl]pyridine-4-carbonitrile

C13H8ClFN2S — CID 10684033

IUPAC2-[(4-chloro-2-fluorophenyl)methylsulfanyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(SCc2ccc(Cl)cc2F)c1
InChIInChI=1S/C13H8ClFN2S/c14-11-2-1-10(12(15)6-11)8-18-13-5-9(7-16)3-4-17-13/h1-6H,8H2
InChIKeyOIWAKQQYSQFHMO-UHFFFAOYSA-N
MW278.74 g/mol
LogP4.04
Rot. Bonds3

About 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]pyridine-4-carbonitrile

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]pyridine-4-carbonitrile (PubChem CID 10684033) has the molecular formula C13H8ClFN2S and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]pyridine-4-carbonitrile
PubChem CID10684033
Molecular FormulaC13H8ClFN2S
Molecular Weight278.74 g/mol
Exact Mass278.01
IUPAC Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(SCc2ccc(Cl)cc2F)c1
InChIInChI=1S/C13H8ClFN2S/c14-11-2-1-10(12(15)6-11)8-18-13-5-9(7-16)3-4-17-13/h1-6H,8H2
InChIKeyOIWAKQQYSQFHMO-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-[(4-chloro-2-fluorophenyl)methylsulfanyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]pyridine-4-carbonitrile (CID 10684033) is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]pyridine-4-carbonitrile is N#Cc1ccnc(SCc2ccc(Cl)cc2F)c1.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]pyridine-4-carbonitrile?
The InChIKey is OIWAKQQYSQFHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2S/c14-11-2-1-10(12(15)6-11)8-18-13-5-9(7-16)3-4-17-13/h1-6H,8H2.
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]pyridine-4-carbonitrile?
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]pyridine-4-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-[(4-chloro-2-fluorophenyl)methylsulfanyl]pyridine-4-carbonitrile is sourced from PubChem (CID 10684033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).