5-(3-methylsulfanylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid

C13H11NO3S — CID 53223311

IUPAC5-(3-methylsulfanylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid
SMILESCSc1cccc(-c2cc(C(=O)O)c[nH]c2=O)c1
InChIInChI=1S/C13H11NO3S/c1-18-10-4-2-3-8(5-10)11-6-9(13(16)17)7-14-12(11)15/h2-7H,1H3,(H,14,15)(H,16,17)
InChIKeyTVDSEYGNHUBXHA-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.46
Rot. Bonds3

About 5-(3-methylsulfanylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid

5-(3-methylsulfanylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 53223311) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 5-(3-methylsulfanylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylsulfanylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid
PubChem CID53223311
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name5-(3-methylsulfanylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid
SMILESCSc1cccc(-c2cc(C(=O)O)c[nH]c2=O)c1
InChIInChI=1S/C13H11NO3S/c1-18-10-4-2-3-8(5-10)11-6-9(13(16)17)7-14-12(11)15/h2-7H,1H3,(H,14,15)(H,16,17)
InChIKeyTVDSEYGNHUBXHA-UHFFFAOYSA-N
XLogP2.46
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylsulfanylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-(3-methylsulfanylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid (CID 53223311) is 5-(3-methylsulfanylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(3-methylsulfanylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-(3-methylsulfanylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid is CSc1cccc(-c2cc(C(=O)O)c[nH]c2=O)c1.
What is the InChIKey of 5-(3-methylsulfanylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is TVDSEYGNHUBXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c1-18-10-4-2-3-8(5-10)11-6-9(13(16)17)7-14-12(11)15/h2-7H,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-(3-methylsulfanylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid?
5-(3-methylsulfanylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 261.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylsulfanylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 53223311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).