methyl 4-acetyl-3-methyl-5-(methylsulfanyl)thiophene-2-carboxylate

• ChemBase ID: 82459
• Molecular Formular: C10H12O3S2
• Molecular Mass: 244.33048
• Monoisotopic Mass: 244.02278624
• SMILES: s1c(c(c(c1C(=O)OC)C)C(=O)C)SC
• Canonical SMILES: COC(=O)c1sc(c(c1C)C(=O)C)SC
• InChI: InChI=1S/C10H12O3S2/c1-5-7(6(2)11)10(14-4)15-8(5)9(12)13-3/h1-4H3
• InChIKey: NVFCQMZCVXQVON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-acetyl-3-methyl-5-(methylsulfanyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-acetyl-3-methyl-5-(methylsulfanyl)thiophene-2-carboxylate
• Synonyms: methyl 4-acetyl-3-methyl-5-(methylthio)thiophene-2-carboxylate

Database IDs

• CAS Number: 175201-84-0
• MDL Number: MFCD00052751
• PubChem SID: 162069578
• PubChem CID: 2778594

CALCULATED PROPERTIES

• Acid pKa: 15.058387
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7548862
• LogD (pH = 7.4): 2.7548862
• Log P: 2.7548862
• Molar Refractivity: 62.336 cm^3
• Polarizability: 23.895908 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%