5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid

C11H10ClNO3S — CID 169457605

IUPAC5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid
SMILESCC(=O)SCC=Cc1cnc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H10ClNO3S/c1-7(14)17-4-2-3-8-5-9(11(15)16)10(12)13-6-8/h2-3,5-6H,4H2,1H3,(H,15,16)
InChIKeyVPBFGARTFNRSHW-UHFFFAOYSA-N
MW271.73 g/mol
LogP2.73
Rot. Bonds4

About 5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid

5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid (PubChem CID 169457605) has the molecular formula C11H10ClNO3S and a molecular weight of 271.73 g/mol. Its IUPAC name is 5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid
PubChem CID169457605
Molecular FormulaC11H10ClNO3S
Molecular Weight271.73 g/mol
Exact Mass271.01
IUPAC Name5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid
SMILESCC(=O)SCC=Cc1cnc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H10ClNO3S/c1-7(14)17-4-2-3-8-5-9(11(15)16)10(12)13-6-8/h2-3,5-6H,4H2,1H3,(H,15,16)
InChIKeyVPBFGARTFNRSHW-UHFFFAOYSA-N
XLogP2.73
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.73
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid?
The IUPAC name of 5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid (CID 169457605) is 5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid.
What is the SMILES notation for 5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid?
The canonical SMILES for 5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid is CC(=O)SCC=Cc1cnc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid?
The InChIKey is VPBFGARTFNRSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3S/c1-7(14)17-4-2-3-8-5-9(11(15)16)10(12)13-6-8/h2-3,5-6H,4H2,1H3,(H,15,16).
What are the key properties of 5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid?
5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid has a molecular weight of 271.73 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid is sourced from PubChem (CID 169457605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).