5-acetyl-2-ethylsulfanyl-6-methylpyridine-3-carbonitrile

C11H12N2OS — CID 613241

IUPAC5-acetyl-2-ethylsulfanyl-6-methylpyridine-3-carbonitrile
SMILESCCSc1nc(C)c(C(C)=O)cc1C#N
InChIInChI=1S/C11H12N2OS/c1-4-15-11-9(6-12)5-10(8(3)14)7(2)13-11/h5H,4H2,1-3H3
InChIKeyNDUMCAMPHFJCJR-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.58
Rot. Bonds3

About 5-acetyl-2-ethylsulfanyl-6-methylpyridine-3-carbonitrile

5-acetyl-2-ethylsulfanyl-6-methylpyridine-3-carbonitrile (PubChem CID 613241) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 5-acetyl-2-ethylsulfanyl-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-ethylsulfanyl-6-methylpyridine-3-carbonitrile
PubChem CID613241
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name5-acetyl-2-ethylsulfanyl-6-methylpyridine-3-carbonitrile
SMILESCCSc1nc(C)c(C(C)=O)cc1C#N
InChIInChI=1S/C11H12N2OS/c1-4-15-11-9(6-12)5-10(8(3)14)7(2)13-11/h5H,4H2,1-3H3
InChIKeyNDUMCAMPHFJCJR-UHFFFAOYSA-N
XLogP2.58
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-ethylsulfanyl-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-ethylsulfanyl-6-methylpyridine-3-carbonitrile (CID 613241) is 5-acetyl-2-ethylsulfanyl-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-ethylsulfanyl-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-ethylsulfanyl-6-methylpyridine-3-carbonitrile is CCSc1nc(C)c(C(C)=O)cc1C#N.
What is the InChIKey of 5-acetyl-2-ethylsulfanyl-6-methylpyridine-3-carbonitrile?
The InChIKey is NDUMCAMPHFJCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-4-15-11-9(6-12)5-10(8(3)14)7(2)13-11/h5H,4H2,1-3H3.
What are the key properties of 5-acetyl-2-ethylsulfanyl-6-methylpyridine-3-carbonitrile?
5-acetyl-2-ethylsulfanyl-6-methylpyridine-3-carbonitrile has a molecular weight of 220.30 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-ethylsulfanyl-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 613241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).