5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile

C16H14N2O2S — CID 912275

IUPAC5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCOc2ccccc2)nc1C
InChIInChI=1S/C16H14N2O2S/c1-11-15(12(2)19)8-13(9-17)16(18-11)21-10-20-14-6-4-3-5-7-14/h3-8H,10H2,1-2H3
InChIKeyBSYJEGNKTGOCRW-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.59
Rot. Bonds5

About 5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile

5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile (PubChem CID 912275) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile
PubChem CID912275
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCOc2ccccc2)nc1C
InChIInChI=1S/C16H14N2O2S/c1-11-15(12(2)19)8-13(9-17)16(18-11)21-10-20-14-6-4-3-5-7-14/h3-8H,10H2,1-2H3
InChIKeyBSYJEGNKTGOCRW-UHFFFAOYSA-N
XLogP3.59
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile (CID 912275) is 5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCOc2ccccc2)nc1C.
What is the InChIKey of 5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile?
The InChIKey is BSYJEGNKTGOCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-11-15(12(2)19)8-13(9-17)16(18-11)21-10-20-14-6-4-3-5-7-14/h3-8H,10H2,1-2H3.
What are the key properties of 5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile?
5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile has a molecular weight of 298.37 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile is sourced from PubChem (CID 912275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).