2-(2-hydroxy-3-methyl-6-methylsulfanylphenyl)-2-oxoacetic acid

C10H10O4S — CID 117325468

IUPAC2-(2-hydroxy-3-methyl-6-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCSc1ccc(C)c(O)c1C(=O)C(=O)O
InChIInChI=1S/C10H10O4S/c1-5-3-4-6(15-2)7(8(5)11)9(12)10(13)14/h3-4,11H,1-2H3,(H,13,14)
InChIKeyCPDUXRJMAXNQEW-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.69
Rot. Bonds3

About 2-(2-hydroxy-3-methyl-6-methylsulfanylphenyl)-2-oxoacetic acid

2-(2-hydroxy-3-methyl-6-methylsulfanylphenyl)-2-oxoacetic acid (PubChem CID 117325468) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-(2-hydroxy-3-methyl-6-methylsulfanylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-hydroxy-3-methyl-6-methylsulfanylphenyl)-2-oxoacetic acid
PubChem CID117325468
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name2-(2-hydroxy-3-methyl-6-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCSc1ccc(C)c(O)c1C(=O)C(=O)O
InChIInChI=1S/C10H10O4S/c1-5-3-4-6(15-2)7(8(5)11)9(12)10(13)14/h3-4,11H,1-2H3,(H,13,14)
InChIKeyCPDUXRJMAXNQEW-UHFFFAOYSA-N
XLogP1.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid
CID 117302921
2-(1-hydroxyethyl)-6-methyl-3-methylsulfanylphenol
CID 117288033
3-hydroxy-4-methylphthalic acid
CID 139814560
3-(2-hydroxy-3-methyl-6-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117353734
2-hydroxy-3,6-dimethylbenzamide
CID 82266966
2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid
CID 117329357
3-fluoro-6-methylsulfanylphthalic acid
CID 91881828
2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid
CID 117333337
(2S)-2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetic acid
CID 66510686
2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid
CID 117305820
2,3-diamino-6-methylsulfanylbenzoic acid
CID 133059678
2-hydroxy-N,3,6-trimethylbenzamide
CID 89102657

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-methyl-6-methylsulfanylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(2-hydroxy-3-methyl-6-methylsulfanylphenyl)-2-oxoacetic acid (CID 117325468) is 2-(2-hydroxy-3-methyl-6-methylsulfanylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-hydroxy-3-methyl-6-methylsulfanylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-hydroxy-3-methyl-6-methylsulfanylphenyl)-2-oxoacetic acid is CSc1ccc(C)c(O)c1C(=O)C(=O)O.
What is the InChIKey of 2-(2-hydroxy-3-methyl-6-methylsulfanylphenyl)-2-oxoacetic acid?
The InChIKey is CPDUXRJMAXNQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-5-3-4-6(15-2)7(8(5)11)9(12)10(13)14/h3-4,11H,1-2H3,(H,13,14).
What are the key properties of 2-(2-hydroxy-3-methyl-6-methylsulfanylphenyl)-2-oxoacetic acid?
2-(2-hydroxy-3-methyl-6-methylsulfanylphenyl)-2-oxoacetic acid has a molecular weight of 226.25 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-methyl-6-methylsulfanylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117325468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).