6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylic acid

C9H7NO2S — CID 169486616

IUPAC6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C#CCS)n1
InChIInChI=1S/C9H7NO2S/c11-9(12)8-5-1-3-7(10-8)4-2-6-13/h1,3,5,13H,6H2,(H,11,12)
InChIKeyQOATXZLCVISLGM-UHFFFAOYSA-N
MW193.23 g/mol
LogP1.06
Rot. Bonds1

About 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylic acid

6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylic acid (PubChem CID 169486616) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylic acid
PubChem CID169486616
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C#CCS)n1
InChIInChI=1S/C9H7NO2S/c11-9(12)8-5-1-3-7(10-8)4-2-6-13/h1,3,5,13H,6H2,(H,11,12)
InChIKeyQOATXZLCVISLGM-UHFFFAOYSA-N
XLogP1.06
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylic acid (CID 169486616) is 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylic acid is O=C(O)c1cccc(C#CCS)n1.
What is the InChIKey of 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylic acid?
The InChIKey is QOATXZLCVISLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c11-9(12)8-5-1-3-7(10-8)4-2-6-13/h1,3,5,13H,6H2,(H,11,12).
What are the key properties of 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylic acid?
6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylic acid has a molecular weight of 193.23 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 169486616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).