2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid

C9H8O4S — CID 117302921

IUPAC2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCSc1cccc(O)c1C(=O)C(=O)O
InChIInChI=1S/C9H8O4S/c1-14-6-4-2-3-5(10)7(6)8(11)9(12)13/h2-4,10H,1H3,(H,12,13)
InChIKeyVQXJAQPWSIWYSE-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.38
Rot. Bonds3

About 2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid

2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid (PubChem CID 117302921) has the molecular formula C9H8O4S and a molecular weight of 212.23 g/mol. Its IUPAC name is 2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid
PubChem CID117302921
Molecular FormulaC9H8O4S
Molecular Weight212.23 g/mol
Exact Mass212.01
IUPAC Name2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCSc1cccc(O)c1C(=O)C(=O)O
InChIInChI=1S/C9H8O4S/c1-14-6-4-2-3-5(10)7(6)8(11)9(12)13/h2-4,10H,1H3,(H,12,13)
InChIKeyVQXJAQPWSIWYSE-UHFFFAOYSA-N
XLogP1.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic 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-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid (CID 117302921) is 2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid is CSc1cccc(O)c1C(=O)C(=O)O.
What is the InChIKey of 2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid?
The InChIKey is VQXJAQPWSIWYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S/c1-14-6-4-2-3-5(10)7(6)8(11)9(12)13/h2-4,10H,1H3,(H,12,13).
What are the key properties of 2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid?
2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid has a molecular weight of 212.23 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117302921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).