6-(hydroxysulfanylmethyl)pyridine-3-carboxylic acid

C7H7NO3S — CID 174194628

IUPAC6-(hydroxysulfanylmethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CSO)nc1
InChIInChI=1S/C7H7NO3S/c9-7(10)5-1-2-6(4-12-11)8-3-5/h1-3,11H,4H2,(H,9,10)
InChIKeyJVOCEZMWKJOMLG-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.49
Rot. Bonds3

About 6-(hydroxysulfanylmethyl)pyridine-3-carboxylic acid

6-(hydroxysulfanylmethyl)pyridine-3-carboxylic acid (PubChem CID 174194628) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 6-(hydroxysulfanylmethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(hydroxysulfanylmethyl)pyridine-3-carboxylic acid
PubChem CID174194628
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name6-(hydroxysulfanylmethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CSO)nc1
InChIInChI=1S/C7H7NO3S/c9-7(10)5-1-2-6(4-12-11)8-3-5/h1-3,11H,4H2,(H,9,10)
InChIKeyJVOCEZMWKJOMLG-UHFFFAOYSA-N
XLogP1.49
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(hydroxysulfanylmethyl)pyridine-3-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

Related Compounds

6-(aminomethyl)pyridine-3-carboxylic acid;dihydrochloride
CID 71741681
6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]pyridine-3-carboxylic acid
CID 113374082
6-(2-phenylethyl)pyridine-3-carboxylic acid
CID 150942335
6-(2-hydroxypropyl)pyridine-3-carboxylic acid
CID 68757151
6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone
CID 161401140
6-(methoxymethyl)pyridine-3-carboxylic acid;sulfur monoxide
CID 158651359
6-[[(5-carboxy-2-pyridinyl)methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methanol
CID 142289209
6-[(1,2-oxazol-3-ylmethylamino)methyl]pyridine-3-carboxylic acid
CID 81177066
2-(5-acetyl-2-pyridinyl)acetic acid
CID 122715563
pyridine-2,5-dicarboxylic acid
CID 158970171
6-aminopyridine-3-carboxylic acid;ethane
CID 142242146
6-acetylpyridine-3-carboxylic acid
CID 22323784

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxysulfanylmethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(hydroxysulfanylmethyl)pyridine-3-carboxylic acid (CID 174194628) is 6-(hydroxysulfanylmethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(hydroxysulfanylmethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(hydroxysulfanylmethyl)pyridine-3-carboxylic acid is O=C(O)c1ccc(CSO)nc1.
What is the InChIKey of 6-(hydroxysulfanylmethyl)pyridine-3-carboxylic acid?
The InChIKey is JVOCEZMWKJOMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c9-7(10)5-1-2-6(4-12-11)8-3-5/h1-3,11H,4H2,(H,9,10).
What are the key properties of 6-(hydroxysulfanylmethyl)pyridine-3-carboxylic acid?
6-(hydroxysulfanylmethyl)pyridine-3-carboxylic acid has a molecular weight of 185.20 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxysulfanylmethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 174194628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).