2-(carboxymethylsulfanyl)-4-(4-ethylphenyl)-4-oxobutanoic acid

C14H16O5S — CID 11483327

IUPAC2-(carboxymethylsulfanyl)-4-(4-ethylphenyl)-4-oxobutanoic acid
SMILESCCc1ccc(C(=O)CC(SCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H16O5S/c1-2-9-3-5-10(6-4-9)11(15)7-12(14(18)19)20-8-13(16)17/h3-6,12H,2,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyLTOWWITULGXOQQ-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.09
Rot. Bonds8

About 2-(carboxymethylsulfanyl)-4-(4-ethylphenyl)-4-oxobutanoic acid

2-(carboxymethylsulfanyl)-4-(4-ethylphenyl)-4-oxobutanoic acid (PubChem CID 11483327) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-(carboxymethylsulfanyl)-4-(4-ethylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(carboxymethylsulfanyl)-4-(4-ethylphenyl)-4-oxobutanoic acid
PubChem CID11483327
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Name2-(carboxymethylsulfanyl)-4-(4-ethylphenyl)-4-oxobutanoic acid
SMILESCCc1ccc(C(=O)CC(SCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H16O5S/c1-2-9-3-5-10(6-4-9)11(15)7-12(14(18)19)20-8-13(16)17/h3-6,12H,2,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyLTOWWITULGXOQQ-UHFFFAOYSA-N
XLogP2.09
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(carboxymethylsulfanyl)-4-(4-ethylphenyl)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylsulfanyl)-4-(4-ethylphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-(carboxymethylsulfanyl)-4-(4-ethylphenyl)-4-oxobutanoic acid (CID 11483327) is 2-(carboxymethylsulfanyl)-4-(4-ethylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-(carboxymethylsulfanyl)-4-(4-ethylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-(carboxymethylsulfanyl)-4-(4-ethylphenyl)-4-oxobutanoic acid is CCc1ccc(C(=O)CC(SCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-(carboxymethylsulfanyl)-4-(4-ethylphenyl)-4-oxobutanoic acid?
The InChIKey is LTOWWITULGXOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c1-2-9-3-5-10(6-4-9)11(15)7-12(14(18)19)20-8-13(16)17/h3-6,12H,2,7-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(carboxymethylsulfanyl)-4-(4-ethylphenyl)-4-oxobutanoic acid?
2-(carboxymethylsulfanyl)-4-(4-ethylphenyl)-4-oxobutanoic acid has a molecular weight of 296.34 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylsulfanyl)-4-(4-ethylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 11483327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).