ethyl 4-methyl-1-benzothiophene-2-carboxylate

• ChemBase ID: 292767
• Molecular Formular: C12H12O2S
• Molecular Mass: 220.28748
• Monoisotopic Mass: 220.05580062
• SMILES: CCOC(=O)c1cc2c(s1)cccc2C
• Canonical SMILES: CCOC(=O)c1sc2c(c1)c(C)ccc2
• InChI: InChI=1S/C12H12O2S/c1-3-14-12(13)11-7-9-8(2)5-4-6-10(9)15-11/h4-7H,3H2,1-2H3
• InChIKey: DMRWQRAYBMLLJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-1-benzothiophene-2-carboxylate
• Synonyms: Ethyl 4-methylbenzo[b]thiophene-2-carboxylate

Database IDs

• CAS Number: 1260109-75-8
• PubChem SID: 180678298
• PubChem CID: 57344027

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8554163
• LogD (pH = 7.4): 3.8554163
• Log P: 3.8554163
• Molar Refractivity: 60.9973 cm^3
• Polarizability: 24.540804 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%