2-(carboxymethylsulfanyl)-4-(2,5-dimethylphenyl)-4-oxobutanoic acid

C14H16O5S — CID 11266440

IUPAC2-(carboxymethylsulfanyl)-4-(2,5-dimethylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C)c(C(=O)CC(SCC(=O)O)C(=O)O)c1
InChIInChI=1S/C14H16O5S/c1-8-3-4-9(2)10(5-8)11(15)6-12(14(18)19)20-7-13(16)17/h3-5,12H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRLFZGROANNLIAT-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.15
Rot. Bonds7

About 2-(carboxymethylsulfanyl)-4-(2,5-dimethylphenyl)-4-oxobutanoic acid

2-(carboxymethylsulfanyl)-4-(2,5-dimethylphenyl)-4-oxobutanoic acid (PubChem CID 11266440) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-(carboxymethylsulfanyl)-4-(2,5-dimethylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(carboxymethylsulfanyl)-4-(2,5-dimethylphenyl)-4-oxobutanoic acid
PubChem CID11266440
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Name2-(carboxymethylsulfanyl)-4-(2,5-dimethylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C)c(C(=O)CC(SCC(=O)O)C(=O)O)c1
InChIInChI=1S/C14H16O5S/c1-8-3-4-9(2)10(5-8)11(15)6-12(14(18)19)20-7-13(16)17/h3-5,12H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRLFZGROANNLIAT-UHFFFAOYSA-N
XLogP2.15
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylsulfanyl)-4-(2,5-dimethylphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-(carboxymethylsulfanyl)-4-(2,5-dimethylphenyl)-4-oxobutanoic acid (CID 11266440) is 2-(carboxymethylsulfanyl)-4-(2,5-dimethylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-(carboxymethylsulfanyl)-4-(2,5-dimethylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-(carboxymethylsulfanyl)-4-(2,5-dimethylphenyl)-4-oxobutanoic acid is Cc1ccc(C)c(C(=O)CC(SCC(=O)O)C(=O)O)c1.
What is the InChIKey of 2-(carboxymethylsulfanyl)-4-(2,5-dimethylphenyl)-4-oxobutanoic acid?
The InChIKey is RLFZGROANNLIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c1-8-3-4-9(2)10(5-8)11(15)6-12(14(18)19)20-7-13(16)17/h3-5,12H,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-(carboxymethylsulfanyl)-4-(2,5-dimethylphenyl)-4-oxobutanoic acid?
2-(carboxymethylsulfanyl)-4-(2,5-dimethylphenyl)-4-oxobutanoic acid has a molecular weight of 296.34 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylsulfanyl)-4-(2,5-dimethylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 11266440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).