methyl 3-[(3-oxobutan-2-yl)oxy]thiophene-2-carboxylate

• ChemBase ID: 42338
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: c1(c(OC(C(=O)C)C)ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1OC(C(=O)C)C
• InChI: InChI=1S/C10H12O4S/c1-6(11)7(2)14-8-4-5-15-9(8)10(12)13-3/h4-5,7H,1-3H3
• InChIKey: OFDOMMHJXSNKOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3-oxobutan-2-yl)oxy]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[(3-oxobutan-2-yl)oxy]thiophene-2-carboxylate
• Synonyms: Methyl 3-(1-methyl-2-oxopropoxy)-2-thiophenecarboxylate

Database IDs

• MDL Number: MFCD00173639
• PubChem SID: 162047101
• PubChem CID: 2764365

CALCULATED PROPERTIES

• Acid pKa: 18.157951
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.108306
• LogD (pH = 7.4): 2.108306
• Log P: 2.108306
• Molar Refractivity: 55.566 cm^3
• Polarizability: 21.635742 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56 °C; 54-56°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%