6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid

C9H10ClNO4S — CID 170820309

IUPAC6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Cl)c(C(O)C(O)CS)c1
InChIInChI=1S/C9H10ClNO4S/c10-8-5(7(13)6(12)3-16)1-4(2-11-8)9(14)15/h1-2,6-7,12-13,16H,3H2,(H,14,15)
InChIKeyBUWSOEASDDHABS-UHFFFAOYSA-N
MW263.70 g/mol
LogP0.76
Rot. Bonds4

About 6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid

6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid (PubChem CID 170820309) has the molecular formula C9H10ClNO4S and a molecular weight of 263.70 g/mol. Its IUPAC name is 6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid
PubChem CID170820309
Molecular FormulaC9H10ClNO4S
Molecular Weight263.70 g/mol
Exact Mass263.00
IUPAC Name6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Cl)c(C(O)C(O)CS)c1
InChIInChI=1S/C9H10ClNO4S/c10-8-5(7(13)6(12)3-16)1-4(2-11-8)9(14)15/h1-2,6-7,12-13,16H,3H2,(H,14,15)
InChIKeyBUWSOEASDDHABS-UHFFFAOYSA-N
XLogP0.76
TPSA90.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820335
1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819513
methyl 6-chloro-5-[1,2-dihydroxy-3-(methylamino)propyl]pyridine-3-carboxylate
CID 171858607
3-(2,5-dichloro-3-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170823721
6-amino-5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carboxylic acid
CID 171901343
5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid
CID 170820725
5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820156
3-(2-chloro-5-methoxycarbonyl-3-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170824623
6-amino-5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyridine-3-carboxylic acid
CID 171895967
1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171875194
6-chloro-5-fluoropyridine-3-carboxylic acid
CID 11513841
6-amino-5-(4-azido-1,2-dihydroxybutyl)pyridine-3-carboxylic acid
CID 171879842

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid (CID 170820309) is 6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid is O=C(O)c1cnc(Cl)c(C(O)C(O)CS)c1.
What is the InChIKey of 6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid?
The InChIKey is BUWSOEASDDHABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4S/c10-8-5(7(13)6(12)3-16)1-4(2-11-8)9(14)15/h1-2,6-7,12-13,16H,3H2,(H,14,15).
What are the key properties of 6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid?
6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid has a molecular weight of 263.70 g/mol, XLogP of 0.76, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 170820309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).