2-(1-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid

C11H12N2O2S — CID 45289360

IUPAC2-(1-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SC(C)C#N)n1
InChIInChI=1S/C11H12N2O2S/c1-6-4-7(2)13-10(9(6)11(14)15)16-8(3)5-12/h4,8H,1-3H3,(H,14,15)
InChIKeyAKQHCAKOVXDFOI-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.40
Rot. Bonds3

About 2-(1-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid

2-(1-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 45289360) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-(1-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID45289360
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name2-(1-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SC(C)C#N)n1
InChIInChI=1S/C11H12N2O2S/c1-6-4-7(2)13-10(9(6)11(14)15)16-8(3)5-12/h4,8H,1-3H3,(H,14,15)
InChIKeyAKQHCAKOVXDFOI-UHFFFAOYSA-N
XLogP2.40
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-(1-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid (CID 45289360) is 2-(1-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(1-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(1-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(SC(C)C#N)n1.
What is the InChIKey of 2-(1-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is AKQHCAKOVXDFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-6-4-7(2)13-10(9(6)11(14)15)16-8(3)5-12/h4,8H,1-3H3,(H,14,15).
What are the key properties of 2-(1-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
2-(1-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 236.30 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 45289360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).