3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid

C9H11NO2S — CID 135296132

IUPAC3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid
SMILESCC(CS)c1cnccc1C(=O)O
InChIInChI=1S/C9H11NO2S/c1-6(5-13)8-4-10-3-2-7(8)9(11)12/h2-4,6,13H,5H2,1H3,(H,11,12)
InChIKeyHEDXPGZVSYLESI-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.81
Rot. Bonds3

About 3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid

3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid (PubChem CID 135296132) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid
PubChem CID135296132
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid
SMILESCC(CS)c1cnccc1C(=O)O
InChIInChI=1S/C9H11NO2S/c1-6(5-13)8-4-10-3-2-7(8)9(11)12/h2-4,6,13H,5H2,1H3,(H,11,12)
InChIKeyHEDXPGZVSYLESI-UHFFFAOYSA-N
XLogP1.81
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid?
The IUPAC name of 3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid (CID 135296132) is 3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid is CC(CS)c1cnccc1C(=O)O.
What is the InChIKey of 3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid?
The InChIKey is HEDXPGZVSYLESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-6(5-13)8-4-10-3-2-7(8)9(11)12/h2-4,6,13H,5H2,1H3,(H,11,12).
What are the key properties of 3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid?
3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid has a molecular weight of 197.26 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 135296132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).