6-methyl-2-phenylsulfanylpyridine-3-carboxylic acid

C13H11NO2S — CID 809546

IUPAC6-methyl-2-phenylsulfanylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(Sc2ccccc2)n1
InChIInChI=1S/C13H11NO2S/c1-9-7-8-11(13(15)16)12(14-9)17-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)
InChIKeyXHFRWZHWRQHZET-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.24
Rot. Bonds3

About 6-methyl-2-phenylsulfanylpyridine-3-carboxylic acid

6-methyl-2-phenylsulfanylpyridine-3-carboxylic acid (PubChem CID 809546) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 6-methyl-2-phenylsulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-phenylsulfanylpyridine-3-carboxylic acid
PubChem CID809546
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name6-methyl-2-phenylsulfanylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(Sc2ccccc2)n1
InChIInChI=1S/C13H11NO2S/c1-9-7-8-11(13(15)16)12(14-9)17-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)
InChIKeyXHFRWZHWRQHZET-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-phenylsulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-methyl-2-phenylsulfanylpyridine-3-carboxylic acid (CID 809546) is 6-methyl-2-phenylsulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-2-phenylsulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-methyl-2-phenylsulfanylpyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(Sc2ccccc2)n1.
What is the InChIKey of 6-methyl-2-phenylsulfanylpyridine-3-carboxylic acid?
The InChIKey is XHFRWZHWRQHZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-9-7-8-11(13(15)16)12(14-9)17-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16).
What are the key properties of 6-methyl-2-phenylsulfanylpyridine-3-carboxylic acid?
6-methyl-2-phenylsulfanylpyridine-3-carboxylic acid has a molecular weight of 245.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-phenylsulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 809546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).