2-(4-methylsulfanylphenyl)-2-oxoacetic acid

C9H8O3S — CID 15480749

IUPAC2-(4-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCSc1ccc(C(=O)C(=O)O)cc1
InChIInChI=1S/C9H8O3S/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5H,1H3,(H,11,12)
InChIKeyTWJZSWKKOVZTJK-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.68
Rot. Bonds3

About 2-(4-methylsulfanylphenyl)-2-oxoacetic acid

2-(4-methylsulfanylphenyl)-2-oxoacetic acid (PubChem CID 15480749) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-2-oxoacetic acid
PubChem CID15480749
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name2-(4-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCSc1ccc(C(=O)C(=O)O)cc1
InChIInChI=1S/C9H8O3S/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5H,1H3,(H,11,12)
InChIKeyTWJZSWKKOVZTJK-UHFFFAOYSA-N
XLogP1.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.68
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-(4-methylsulfanylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(4-methylsulfanylphenyl)-2-oxoacetic acid (CID 15480749) is 2-(4-methylsulfanylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-2-oxoacetic acid is CSc1ccc(C(=O)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-2-oxoacetic acid?
The InChIKey is TWJZSWKKOVZTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5H,1H3,(H,11,12).
What are the key properties of 2-(4-methylsulfanylphenyl)-2-oxoacetic acid?
2-(4-methylsulfanylphenyl)-2-oxoacetic acid has a molecular weight of 196.23 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 15480749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).