5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid

C11H12ClNO5S — CID 170822358

IUPAC5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid
SMILESCC(=O)SCC(O)C(O)c1cnc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H12ClNO5S/c1-5(14)19-4-8(15)9(16)6-2-7(11(17)18)10(12)13-3-6/h2-3,8-9,15-16H,4H2,1H3,(H,17,18)
InChIKeySULWYDOWJUNBPF-UHFFFAOYSA-N
MW305.74 g/mol
LogP1.11
Rot. Bonds5

About 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid

5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid (PubChem CID 170822358) has the molecular formula C11H12ClNO5S and a molecular weight of 305.74 g/mol. Its IUPAC name is 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid
PubChem CID170822358
Molecular FormulaC11H12ClNO5S
Molecular Weight305.74 g/mol
Exact Mass305.01
IUPAC Name5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid
SMILESCC(=O)SCC(O)C(O)c1cnc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H12ClNO5S/c1-5(14)19-4-8(15)9(16)6-2-7(11(17)18)10(12)13-3-6/h2-3,8-9,15-16H,4H2,1H3,(H,17,18)
InChIKeySULWYDOWJUNBPF-UHFFFAOYSA-N
XLogP1.11
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid
CID 171881681
S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821398
methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate
CID 170822598
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822194
S-[3-(5-bromo-2-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823036
S-[3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822306
S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate
CID 170821757
S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822048
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822207
5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid
CID 169457605
3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid
CID 170822031
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
CID 170822400

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid?
The IUPAC name of 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid (CID 170822358) is 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid.
What is the SMILES notation for 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid?
The canonical SMILES for 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid is CC(=O)SCC(O)C(O)c1cnc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid?
The InChIKey is SULWYDOWJUNBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5S/c1-5(14)19-4-8(15)9(16)6-2-7(11(17)18)10(12)13-3-6/h2-3,8-9,15-16H,4H2,1H3,(H,17,18).
What are the key properties of 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid?
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid has a molecular weight of 305.74 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid is sourced from PubChem (CID 170822358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).