3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid

C11H13NO5S — CID 170822031

IUPAC3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid
SMILESCC(=O)SCC(O)C(O)c1cnccc1C(=O)O
InChIInChI=1S/C11H13NO5S/c1-6(13)18-5-9(14)10(15)8-4-12-3-2-7(8)11(16)17/h2-4,9-10,14-15H,5H2,1H3,(H,16,17)
InChIKeyULULRJGKAHPPQU-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.45
Rot. Bonds5

About 3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid

3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid (PubChem CID 170822031) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid
PubChem CID170822031
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid
SMILESCC(=O)SCC(O)C(O)c1cnccc1C(=O)O
InChIInChI=1S/C11H13NO5S/c1-6(13)18-5-9(14)10(15)8-4-12-3-2-7(8)11(16)17/h2-4,9-10,14-15H,5H2,1H3,(H,16,17)
InChIKeyULULRJGKAHPPQU-UHFFFAOYSA-N
XLogP0.45
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid
CID 170819973
3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid
CID 171893897
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
CID 170822400
3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid
CID 171897479
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170822511
3-(1-sulfanylpropan-2-yl)pyridine-4-carboxylic acid
CID 135296132
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid
CID 170822358
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-6-aminobenzoic acid
CID 170822406
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822194
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822207
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488
methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate
CID 171860452

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid?
The IUPAC name of 3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid (CID 170822031) is 3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid is CC(=O)SCC(O)C(O)c1cnccc1C(=O)O.
What is the InChIKey of 3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid?
The InChIKey is ULULRJGKAHPPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-6(13)18-5-9(14)10(15)8-4-12-3-2-7(8)11(16)17/h2-4,9-10,14-15H,5H2,1H3,(H,16,17).
What are the key properties of 3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid?
3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid has a molecular weight of 271.29 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 170822031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).