6-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carboxylic acid

C9H11NO4S — CID 170819969

IUPAC6-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(O)C(O)CS)n1
InChIInChI=1S/C9H11NO4S/c11-7(4-15)8(12)5-2-1-3-6(10-5)9(13)14/h1-3,7-8,11-12,15H,4H2,(H,13,14)
InChIKeyLKBCDKLLSPIYHL-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.10
Rot. Bonds4

About 6-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carboxylic acid

6-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carboxylic acid (PubChem CID 170819969) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 6-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carboxylic acid
PubChem CID170819969
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name6-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(O)C(O)CS)n1
InChIInChI=1S/C9H11NO4S/c11-7(4-15)8(12)5-2-1-3-6(10-5)9(13)14/h1-3,7-8,11-12,15H,4H2,(H,13,14)
InChIKeyLKBCDKLLSPIYHL-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

6-[hydroxy(methoxy)methyl]pyridine-2-carboxylic acid
CID 146294484
6-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carboxamide
CID 171859983
6-[2,3-diamino-1-(6-carboxy-2-pyridinyl)propyl]pyridine-2-carboxylic acid
CID 67372478
CID 91986542
CID 91986542
4-(6-ethoxycarbonyl-2-pyridinyl)-3,4-dihydroxybutanoic acid
CID 171878354
S-[3-(6-carbamoyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821935
6-(1-aminopentyl)pyridine-2-carboxylic acid
CID 171922233
2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820348
6-(2-hydroxypropyl)pyridine-2-carboxylic acid
CID 122637031
ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate
CID 171892688
6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylic acid
CID 169486616
6-(hydroxymethyl)pyridine-2-carboxylic acid;hydrochloride
CID 146675255

Frequently Asked Questions

What is the IUPAC name of 6-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carboxylic acid (CID 170819969) is 6-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carboxylic acid is O=C(O)c1cccc(C(O)C(O)CS)n1.
What is the InChIKey of 6-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carboxylic acid?
The InChIKey is LKBCDKLLSPIYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c11-7(4-15)8(12)5-2-1-3-6(10-5)9(13)14/h1-3,7-8,11-12,15H,4H2,(H,13,14).
What are the key properties of 6-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carboxylic acid?
6-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-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 6-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 170819969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).