3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid

C9H11NO4S — CID 170819973

IUPAC3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1C(O)C(O)CS
InChIInChI=1S/C9H11NO4S/c11-7(4-15)8(12)6-3-10-2-1-5(6)9(13)14/h1-3,7-8,11-12,15H,4H2,(H,13,14)
InChIKeyPIZIPSQACNITNV-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.10
Rot. Bonds4

About 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid

3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid (PubChem CID 170819973) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid
PubChem CID170819973
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1C(O)C(O)CS
InChIInChI=1S/C9H11NO4S/c11-7(4-15)8(12)6-3-10-2-1-5(6)9(13)14/h1-3,7-8,11-12,15H,4H2,(H,13,14)
InChIKeyPIZIPSQACNITNV-UHFFFAOYSA-N
XLogP0.10
TPSA90.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid
CID 171893897
3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid
CID 135296132
3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid
CID 170822031
3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid
CID 171897479
2-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoropyridine-4-carboxylic acid
CID 170820304
3-(4-carboxy-3-pyridinyl)pyridine-4-carboxylic acid
CID 91435588
5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820156
methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate
CID 171860452
1-isoquinolin-5-yl-3-sulfanylpropane-1,2-diol
CID 170820096
2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid
CID 170820821
pyridine-3,4-dicarboxylic acid;dihydrochloride
CID 70421739
2-(1,2-dihydroxy-3-sulfanylpropyl)thiophene-3-carboxylic acid
CID 170819462

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid?
The IUPAC name of 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid (CID 170819973) is 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid is O=C(O)c1ccncc1C(O)C(O)CS.
What is the InChIKey of 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid?
The InChIKey is PIZIPSQACNITNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c11-7(4-15)8(12)6-3-10-2-1-5(6)9(13)14/h1-3,7-8,11-12,15H,4H2,(H,13,14).
What are the key properties of 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid?
3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid has a molecular weight of 229.26 g/mol, XLogP of 0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 170819973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).