2-benzylsulfanyl-5-chloro-4,6-dimethylpyridine-3-carbonitrile

C15H13ClN2S — CID 561451

IUPAC2-benzylsulfanyl-5-chloro-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1nc(SCc2ccccc2)c(C#N)c(C)c1Cl
InChIInChI=1S/C15H13ClN2S/c1-10-13(8-17)15(18-11(2)14(10)16)19-9-12-6-4-3-5-7-12/h3-7H,9H2,1-2H3
InChIKeyCPWQEEPJRQFRAY-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.52
Rot. Bonds3

About 2-benzylsulfanyl-5-chloro-4,6-dimethylpyridine-3-carbonitrile

2-benzylsulfanyl-5-chloro-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 561451) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-chloro-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-5-chloro-4,6-dimethylpyridine-3-carbonitrile
PubChem CID561451
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name2-benzylsulfanyl-5-chloro-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1nc(SCc2ccccc2)c(C#N)c(C)c1Cl
InChIInChI=1S/C15H13ClN2S/c1-10-13(8-17)15(18-11(2)14(10)16)19-9-12-6-4-3-5-7-12/h3-7H,9H2,1-2H3
InChIKeyCPWQEEPJRQFRAY-UHFFFAOYSA-N
XLogP4.52
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-chloro-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-5-chloro-4,6-dimethylpyridine-3-carbonitrile (CID 561451) is 2-benzylsulfanyl-5-chloro-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-5-chloro-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-5-chloro-4,6-dimethylpyridine-3-carbonitrile is Cc1nc(SCc2ccccc2)c(C#N)c(C)c1Cl.
What is the InChIKey of 2-benzylsulfanyl-5-chloro-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is CPWQEEPJRQFRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c1-10-13(8-17)15(18-11(2)14(10)16)19-9-12-6-4-3-5-7-12/h3-7H,9H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-5-chloro-4,6-dimethylpyridine-3-carbonitrile?
2-benzylsulfanyl-5-chloro-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 288.80 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-chloro-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 561451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).