2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid

C9H10O4S — CID 175736427

IUPAC2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid
SMILESCC(O)(C(=O)O)C(C=O)c1cccs1
InChIInChI=1S/C9H10O4S/c1-9(13,8(11)12)6(5-10)7-3-2-4-14-7/h2-6,13H,1H3,(H,11,12)
InChIKeyUTRZWCQDWCTRLF-UHFFFAOYSA-N
MW214.24 g/mol
LogP0.87
Rot. Bonds4

About 2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid

2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid (PubChem CID 175736427) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid
PubChem CID175736427
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid
SMILESCC(O)(C(=O)O)C(C=O)c1cccs1
InChIInChI=1S/C9H10O4S/c1-9(13,8(11)12)6(5-10)7-3-2-4-14-7/h2-6,13H,1H3,(H,11,12)
InChIKeyUTRZWCQDWCTRLF-UHFFFAOYSA-N
XLogP0.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate
CID 141178133
2-hydroxy-2-methyl-3-(1-thiophen-2-ylethylamino)propanoic acid
CID 104643956
europium;tris(4,4,4-trifluoro-3-oxo-2-thiophen-2-ylbutanal)
CID 175886210
3-[(2-amino-2-thiophen-2-ylacetyl)amino]-2,2-dimethylpropanoic acid
CID 113308017
2-amino-2-thiophen-2-ylacetic acid;hydrochloride
CID 69120250
1-hydroxy-1,1-dithiophen-2-ylpropan-2-one
CID 23553455
1-amino-1-thiophen-2-ylpropan-2-one
CID 55294508
3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid
CID 20544905
1-amino-5,5-dimethyl-1-thiophen-2-ylhexan-2-one
CID 116601453
2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid
CID 66177213
2-formamido-2-thiophen-2-ylacetic acid
CID 21492681
2-methyl-2-thiophen-2-ylpropanoic acid;hydrochloride
CID 67842906

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid (CID 175736427) is 2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid is CC(O)(C(=O)O)C(C=O)c1cccs1.
What is the InChIKey of 2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid?
The InChIKey is UTRZWCQDWCTRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-9(13,8(11)12)6(5-10)7-3-2-4-14-7/h2-6,13H,1H3,(H,11,12).
What are the key properties of 2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid?
2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid has a molecular weight of 214.24 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 175736427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).