5-acetyl-6-methyl-2-methylsulfanylpyridine-3-carbonitrile

C10H10N2OS — CID 741689

IUPAC5-acetyl-6-methyl-2-methylsulfanylpyridine-3-carbonitrile
SMILESCSc1nc(C)c(C(C)=O)cc1C#N
InChIInChI=1S/C10H10N2OS/c1-6-9(7(2)13)4-8(5-11)10(12-6)14-3/h4H,1-3H3
InChIKeyKIMNZROETLLYGU-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.19
Rot. Bonds2

About 5-acetyl-6-methyl-2-methylsulfanylpyridine-3-carbonitrile

5-acetyl-6-methyl-2-methylsulfanylpyridine-3-carbonitrile (PubChem CID 741689) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-methylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-methylsulfanylpyridine-3-carbonitrile
PubChem CID741689
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name5-acetyl-6-methyl-2-methylsulfanylpyridine-3-carbonitrile
SMILESCSc1nc(C)c(C(C)=O)cc1C#N
InChIInChI=1S/C10H10N2OS/c1-6-9(7(2)13)4-8(5-11)10(12-6)14-3/h4H,1-3H3
InChIKeyKIMNZROETLLYGU-UHFFFAOYSA-N
XLogP2.19
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-2-methylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-2-methylsulfanylpyridine-3-carbonitrile (CID 741689) is 5-acetyl-6-methyl-2-methylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-2-methylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-2-methylsulfanylpyridine-3-carbonitrile is CSc1nc(C)c(C(C)=O)cc1C#N.
What is the InChIKey of 5-acetyl-6-methyl-2-methylsulfanylpyridine-3-carbonitrile?
The InChIKey is KIMNZROETLLYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-6-9(7(2)13)4-8(5-11)10(12-6)14-3/h4H,1-3H3.
What are the key properties of 5-acetyl-6-methyl-2-methylsulfanylpyridine-3-carbonitrile?
5-acetyl-6-methyl-2-methylsulfanylpyridine-3-carbonitrile has a molecular weight of 206.27 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-methylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 741689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).