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

C15H14N2S — CID 698489

IUPAC2-benzylsulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2ccccc2)n1
InChIInChI=1S/C15H14N2S/c1-11-8-12(2)17-15(14(11)9-16)18-10-13-6-4-3-5-7-13/h3-8H,10H2,1-2H3
InChIKeyGHNLSSZWWAAOHP-UHFFFAOYSA-N
MW254.36 g/mol
LogP3.86
Rot. Bonds3

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

2-benzylsulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 698489) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-benzylsulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID698489
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name2-benzylsulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2ccccc2)n1
InChIInChI=1S/C15H14N2S/c1-11-8-12(2)17-15(14(11)9-16)18-10-13-6-4-3-5-7-13/h3-8H,10H2,1-2H3
InChIKeyGHNLSSZWWAAOHP-UHFFFAOYSA-N
XLogP3.86
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 698489) is 2-benzylsulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is GHNLSSZWWAAOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-11-8-12(2)17-15(14(11)9-16)18-10-13-6-4-3-5-7-13/h3-8H,10H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-benzylsulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 254.36 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 698489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).