3-(2-acetyl-4-chlorophenyl)sulfanylbutanoic acid

C12H13ClO3S — CID 70989078

IUPAC3-(2-acetyl-4-chlorophenyl)sulfanylbutanoic acid
SMILESCC(=O)c1cc(Cl)ccc1SC(C)CC(=O)O
InChIInChI=1S/C12H13ClO3S/c1-7(5-12(15)16)17-11-4-3-9(13)6-10(11)8(2)14/h3-4,6-7H,5H2,1-2H3,(H,15,16)
InChIKeyIJLFWQUCEAUKDZ-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.50
Rot. Bonds5

About 3-(2-acetyl-4-chlorophenyl)sulfanylbutanoic acid

3-(2-acetyl-4-chlorophenyl)sulfanylbutanoic acid (PubChem CID 70989078) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is 3-(2-acetyl-4-chlorophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(2-acetyl-4-chlorophenyl)sulfanylbutanoic acid
PubChem CID70989078
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Name3-(2-acetyl-4-chlorophenyl)sulfanylbutanoic acid
SMILESCC(=O)c1cc(Cl)ccc1SC(C)CC(=O)O
InChIInChI=1S/C12H13ClO3S/c1-7(5-12(15)16)17-11-4-3-9(13)6-10(11)8(2)14/h3-4,6-7H,5H2,1-2H3,(H,15,16)
InChIKeyIJLFWQUCEAUKDZ-UHFFFAOYSA-N
XLogP3.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyl-4-chlorophenyl)sulfanylbutanoic acid?
The IUPAC name of 3-(2-acetyl-4-chlorophenyl)sulfanylbutanoic acid (CID 70989078) is 3-(2-acetyl-4-chlorophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(2-acetyl-4-chlorophenyl)sulfanylbutanoic acid?
The canonical SMILES for 3-(2-acetyl-4-chlorophenyl)sulfanylbutanoic acid is CC(=O)c1cc(Cl)ccc1SC(C)CC(=O)O.
What is the InChIKey of 3-(2-acetyl-4-chlorophenyl)sulfanylbutanoic acid?
The InChIKey is IJLFWQUCEAUKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c1-7(5-12(15)16)17-11-4-3-9(13)6-10(11)8(2)14/h3-4,6-7H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-acetyl-4-chlorophenyl)sulfanylbutanoic acid?
3-(2-acetyl-4-chlorophenyl)sulfanylbutanoic acid has a molecular weight of 272.75 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyl-4-chlorophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 70989078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).