2-methylsulfanylpyridine-4-carboxylic acid

C7H7NO2S — CID 12782761

IUPAC2-methylsulfanylpyridine-4-carboxylic acid
SMILESCSc1cc(C(=O)O)ccn1
InChIInChI=1S/C7H7NO2S/c1-11-6-4-5(7(9)10)2-3-8-6/h2-4H,1H3,(H,9,10)
InChIKeyKNSRPLWLSAKKIO-UHFFFAOYSA-N
MW169.21 g/mol
LogP1.50
Rot. Bonds2

About 2-methylsulfanylpyridine-4-carboxylic acid

2-methylsulfanylpyridine-4-carboxylic acid (PubChem CID 12782761) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is 2-methylsulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanylpyridine-4-carboxylic acid
PubChem CID12782761
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Name2-methylsulfanylpyridine-4-carboxylic acid
SMILESCSc1cc(C(=O)O)ccn1
InChIInChI=1S/C7H7NO2S/c1-11-6-4-5(7(9)10)2-3-8-6/h2-4H,1H3,(H,9,10)
InChIKeyKNSRPLWLSAKKIO-UHFFFAOYSA-N
XLogP1.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-methylsulfanylpyridine-4-carboxylic acid (CID 12782761) is 2-methylsulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-methylsulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-methylsulfanylpyridine-4-carboxylic acid is CSc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-methylsulfanylpyridine-4-carboxylic acid?
The InChIKey is KNSRPLWLSAKKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c1-11-6-4-5(7(9)10)2-3-8-6/h2-4H,1H3,(H,9,10).
What are the key properties of 2-methylsulfanylpyridine-4-carboxylic acid?
2-methylsulfanylpyridine-4-carboxylic acid has a molecular weight of 169.21 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 12782761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).