2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetic acid

C11H12O3S — CID 117322086

IUPAC2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCSc1cc(C)c(C)c(C(=O)C(=O)O)c1
InChIInChI=1S/C11H12O3S/c1-6-4-8(15-3)5-9(7(6)2)10(12)11(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyZSXSYGINJBOCKH-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.29
Rot. Bonds3

About 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetic acid

2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetic acid (PubChem CID 117322086) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetic acid
PubChem CID117322086
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCSc1cc(C)c(C)c(C(=O)C(=O)O)c1
InChIInChI=1S/C11H12O3S/c1-6-4-8(15-3)5-9(7(6)2)10(12)11(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyZSXSYGINJBOCKH-UHFFFAOYSA-N
XLogP2.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetic acid (CID 117322086) is 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetic acid is CSc1cc(C)c(C)c(C(=O)C(=O)O)c1.
What is the InChIKey of 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetic acid?
The InChIKey is ZSXSYGINJBOCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-6-4-8(15-3)5-9(7(6)2)10(12)11(13)14/h4-5H,1-3H3,(H,13,14).
What are the key properties of 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetic acid?
2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetic acid has a molecular weight of 224.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117322086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).