4-(4-chlorophenyl)-2-methyl-4-oxo-3-sulfanylbutanoic acid

C11H11ClO3S — CID 57018098

IUPAC4-(4-chlorophenyl)-2-methyl-4-oxo-3-sulfanylbutanoic acid
SMILESCC(C(=O)O)C(S)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3S/c1-6(11(14)15)10(16)9(13)7-2-4-8(12)5-3-7/h2-6,10,16H,1H3,(H,14,15)
InChIKeyRKMZASCXCLUYAJ-UHFFFAOYSA-N
MW258.73 g/mol
LogP2.54
Rot. Bonds4

About 4-(4-chlorophenyl)-2-methyl-4-oxo-3-sulfanylbutanoic acid

4-(4-chlorophenyl)-2-methyl-4-oxo-3-sulfanylbutanoic acid (PubChem CID 57018098) has the molecular formula C11H11ClO3S and a molecular weight of 258.73 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-methyl-4-oxo-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-methyl-4-oxo-3-sulfanylbutanoic acid
PubChem CID57018098
Molecular FormulaC11H11ClO3S
Molecular Weight258.73 g/mol
Exact Mass258.01
IUPAC Name4-(4-chlorophenyl)-2-methyl-4-oxo-3-sulfanylbutanoic acid
SMILESCC(C(=O)O)C(S)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3S/c1-6(11(14)15)10(16)9(13)7-2-4-8(12)5-3-7/h2-6,10,16H,1H3,(H,14,15)
InChIKeyRKMZASCXCLUYAJ-UHFFFAOYSA-N
XLogP2.54
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-methyl-4-oxo-3-sulfanylbutanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-methyl-4-oxo-3-sulfanylbutanoic acid (CID 57018098) is 4-(4-chlorophenyl)-2-methyl-4-oxo-3-sulfanylbutanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-methyl-4-oxo-3-sulfanylbutanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-methyl-4-oxo-3-sulfanylbutanoic acid is CC(C(=O)O)C(S)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-methyl-4-oxo-3-sulfanylbutanoic acid?
The InChIKey is RKMZASCXCLUYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3S/c1-6(11(14)15)10(16)9(13)7-2-4-8(12)5-3-7/h2-6,10,16H,1H3,(H,14,15).
What are the key properties of 4-(4-chlorophenyl)-2-methyl-4-oxo-3-sulfanylbutanoic acid?
4-(4-chlorophenyl)-2-methyl-4-oxo-3-sulfanylbutanoic acid has a molecular weight of 258.73 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-methyl-4-oxo-3-sulfanylbutanoic acid is sourced from PubChem (CID 57018098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).