5-benzylsulfanyl-6-methylpyridine-3-carbonitrile

C14H12N2S — CID 164593780

IUPAC5-benzylsulfanyl-6-methylpyridine-3-carbonitrile
SMILESCc1ncc(C#N)cc1SCc1ccccc1
InChIInChI=1S/C14H12N2S/c1-11-14(7-13(8-15)9-16-11)17-10-12-5-3-2-4-6-12/h2-7,9H,10H2,1H3
InChIKeyFVQLQCWDLOBNTO-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.55
Rot. Bonds3

About 5-benzylsulfanyl-6-methylpyridine-3-carbonitrile

5-benzylsulfanyl-6-methylpyridine-3-carbonitrile (PubChem CID 164593780) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 5-benzylsulfanyl-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-benzylsulfanyl-6-methylpyridine-3-carbonitrile
PubChem CID164593780
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name5-benzylsulfanyl-6-methylpyridine-3-carbonitrile
SMILESCc1ncc(C#N)cc1SCc1ccccc1
InChIInChI=1S/C14H12N2S/c1-11-14(7-13(8-15)9-16-11)17-10-12-5-3-2-4-6-12/h2-7,9H,10H2,1H3
InChIKeyFVQLQCWDLOBNTO-UHFFFAOYSA-N
XLogP3.55
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-benzylsulfanyl-6-methylpyridine-3-carbonitrile (CID 164593780) is 5-benzylsulfanyl-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-benzylsulfanyl-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-benzylsulfanyl-6-methylpyridine-3-carbonitrile is Cc1ncc(C#N)cc1SCc1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-6-methylpyridine-3-carbonitrile?
The InChIKey is FVQLQCWDLOBNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c1-11-14(7-13(8-15)9-16-11)17-10-12-5-3-2-4-6-12/h2-7,9H,10H2,1H3.
What are the key properties of 5-benzylsulfanyl-6-methylpyridine-3-carbonitrile?
5-benzylsulfanyl-6-methylpyridine-3-carbonitrile has a molecular weight of 240.33 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 164593780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).