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

• ChemBase ID: 292766
• Molecular Formular: C11H10O2S
• Molecular Mass: 206.2609
• Monoisotopic Mass: 206.04015056
• SMILES: COC(=O)c1cc2c(s1)cccc2C
• Canonical SMILES: COC(=O)c1sc2c(c1)c(C)ccc2
• InChI: InChI=1S/C11H10O2S/c1-7-4-3-5-9-8(7)6-10(14-9)11(12)13-2/h3-6H,1-2H3
• InChIKey: MXRCGMSSEDWQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 146137-98-6
• MDL Number: MFCD00625662
• PubChem SID: 180678297
• PubChem CID: 19007405

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4986084
• LogD (pH = 7.4): 3.4986084
• Log P: 3.4986084
• Molar Refractivity: 56.2487 cm^3
• Polarizability: 22.697382 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%