4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid

C13H12N2O2S — CID 60677502

IUPAC4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(Sc2ccccn2)n1
InChIInChI=1S/C13H12N2O2S/c1-8-7-9(2)15-12(11(8)13(16)17)18-10-5-3-4-6-14-10/h3-7H,1-2H3,(H,16,17)
InChIKeyJLVXAHWKUPLPNA-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.94
Rot. Bonds3

About 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid

4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid (PubChem CID 60677502) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid
PubChem CID60677502
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(Sc2ccccn2)n1
InChIInChI=1S/C13H12N2O2S/c1-8-7-9(2)15-12(11(8)13(16)17)18-10-5-3-4-6-14-10/h3-7H,1-2H3,(H,16,17)
InChIKeyJLVXAHWKUPLPNA-UHFFFAOYSA-N
XLogP2.94
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid?
The IUPAC name of 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid (CID 60677502) is 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(Sc2ccccn2)n1.
What is the InChIKey of 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid?
The InChIKey is JLVXAHWKUPLPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-8-7-9(2)15-12(11(8)13(16)17)18-10-5-3-4-6-14-10/h3-7H,1-2H3,(H,16,17).
What are the key properties of 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid?
4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid has a molecular weight of 260.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 60677502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).