4-[(2-chlorophenyl)methylsulfanylmethyl]pyridine-2-carbonitrile

C14H11ClN2S — CID 103825985

IUPAC4-[(2-chlorophenyl)methylsulfanylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CSCc2ccccc2Cl)ccn1
InChIInChI=1S/C14H11ClN2S/c15-14-4-2-1-3-12(14)10-18-9-11-5-6-17-13(7-11)8-16/h1-7H,9-10H2
InChIKeyCZEKLEWIPCGGLX-UHFFFAOYSA-N
MW274.78 g/mol
LogP4.04
Rot. Bonds4

About 4-[(2-chlorophenyl)methylsulfanylmethyl]pyridine-2-carbonitrile

4-[(2-chlorophenyl)methylsulfanylmethyl]pyridine-2-carbonitrile (PubChem CID 103825985) has the molecular formula C14H11ClN2S and a molecular weight of 274.78 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylsulfanylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylsulfanylmethyl]pyridine-2-carbonitrile
PubChem CID103825985
Molecular FormulaC14H11ClN2S
Molecular Weight274.78 g/mol
Exact Mass274.03
IUPAC Name4-[(2-chlorophenyl)methylsulfanylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CSCc2ccccc2Cl)ccn1
InChIInChI=1S/C14H11ClN2S/c15-14-4-2-1-3-12(14)10-18-9-11-5-6-17-13(7-11)8-16/h1-7H,9-10H2
InChIKeyCZEKLEWIPCGGLX-UHFFFAOYSA-N
XLogP4.04
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.78
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylsulfanylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(2-chlorophenyl)methylsulfanylmethyl]pyridine-2-carbonitrile (CID 103825985) is 4-[(2-chlorophenyl)methylsulfanylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(2-chlorophenyl)methylsulfanylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(2-chlorophenyl)methylsulfanylmethyl]pyridine-2-carbonitrile is N#Cc1cc(CSCc2ccccc2Cl)ccn1.
What is the InChIKey of 4-[(2-chlorophenyl)methylsulfanylmethyl]pyridine-2-carbonitrile?
The InChIKey is CZEKLEWIPCGGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2S/c15-14-4-2-1-3-12(14)10-18-9-11-5-6-17-13(7-11)8-16/h1-7H,9-10H2.
What are the key properties of 4-[(2-chlorophenyl)methylsulfanylmethyl]pyridine-2-carbonitrile?
4-[(2-chlorophenyl)methylsulfanylmethyl]pyridine-2-carbonitrile has a molecular weight of 274.78 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylsulfanylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 103825985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).