methyl 2,4-dioxo-6-(thiophen-2-yl)cyclohexane-1-carboxylate

• ChemBase ID: 60759
• Molecular Formular: C12H12O4S
• Molecular Mass: 252.28628
• Monoisotopic Mass: 252.04562986
• SMILES: C1(C(c2sccc2)CC(=O)CC1=O)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)CC(=O)CC1c1cccs1
• InChI: InChI=1S/C12H12O4S/c1-16-12(15)11-8(10-3-2-4-17-10)5-7(13)6-9(11)14/h2-4,8,11H,5-6H2,1H3
• InChIKey: BGOFBJYATGXJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dioxo-6-(thiophen-2-yl)cyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 2,4-dioxo-6-(thiophen-2-yl)cyclohexane-1-carboxylate
• Synonyms: Methyl 2,4-dioxo-6-(2-thienyl)-cyclohexanecarboxylate

Database IDs

• MDL Number: MFCD03180253
• PubChem SID: 162026500
• PubChem CID: 50878124

CALCULATED PROPERTIES

• Acid pKa: 8.699584
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2682476
• LogD (pH = 7.4): 2.2472777
• Log P: 2.0351882
• Molar Refractivity: 61.6119 cm^3
• Polarizability: 23.993944 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false