4-(2-methylsulfanylphenyl)pyridine-2-carboxylic acid

C13H11NO2S — CID 53223287

IUPAC4-(2-methylsulfanylphenyl)pyridine-2-carboxylic acid
SMILESCSc1ccccc1-c1ccnc(C(=O)O)c1
InChIInChI=1S/C13H11NO2S/c1-17-12-5-3-2-4-10(12)9-6-7-14-11(8-9)13(15)16/h2-8H,1H3,(H,15,16)
InChIKeyHJTGHJKRKJNBKO-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.17
Rot. Bonds3

About 4-(2-methylsulfanylphenyl)pyridine-2-carboxylic acid

4-(2-methylsulfanylphenyl)pyridine-2-carboxylic acid (PubChem CID 53223287) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 4-(2-methylsulfanylphenyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylsulfanylphenyl)pyridine-2-carboxylic acid
PubChem CID53223287
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name4-(2-methylsulfanylphenyl)pyridine-2-carboxylic acid
SMILESCSc1ccccc1-c1ccnc(C(=O)O)c1
InChIInChI=1S/C13H11NO2S/c1-17-12-5-3-2-4-10(12)9-6-7-14-11(8-9)13(15)16/h2-8H,1H3,(H,15,16)
InChIKeyHJTGHJKRKJNBKO-UHFFFAOYSA-N
XLogP3.17
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylphenyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(2-methylsulfanylphenyl)pyridine-2-carboxylic acid (CID 53223287) is 4-(2-methylsulfanylphenyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(2-methylsulfanylphenyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(2-methylsulfanylphenyl)pyridine-2-carboxylic acid is CSc1ccccc1-c1ccnc(C(=O)O)c1.
What is the InChIKey of 4-(2-methylsulfanylphenyl)pyridine-2-carboxylic acid?
The InChIKey is HJTGHJKRKJNBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-17-12-5-3-2-4-10(12)9-6-7-14-11(8-9)13(15)16/h2-8H,1H3,(H,15,16).
What are the key properties of 4-(2-methylsulfanylphenyl)pyridine-2-carboxylic acid?
4-(2-methylsulfanylphenyl)pyridine-2-carboxylic acid has a molecular weight of 245.30 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 53223287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).