methyl 3-oxo-4-(thiophen-3-yl)butanoate

• ChemBase ID: 62156
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: C(C(=O)OC)C(=O)Cc1cscc1
• Canonical SMILES: COC(=O)CC(=O)Cc1cscc1
• InChI: InChI=1S/C9H10O3S/c1-12-9(11)5-8(10)4-7-2-3-13-6-7/h2-3,6H,4-5H2,1H3
• InChIKey: AZWNCGUZGRNKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-4-(thiophen-3-yl)butanoate
• IUPAC Traditional name: methyl 3-oxo-4-(thiophen-3-yl)butanoate
• Synonyms: 3-Oxo-4-thiophen-3-yl-butyric acid methyl ester

Database IDs

• MDL Number: MFCD15143177
• PubChem SID: 162027895
• PubChem CID: 46949966

CALCULATED PROPERTIES

• Acid pKa: 10.535833
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9925134
• LogD (pH = 7.4): 1.9922001
• Log P: 1.7591841
• Molar Refractivity: 49.1357 cm^3
• Polarizability: 19.088457 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false