methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

• ChemBase ID: 89613
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: s1c(cc2c1CCCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C10H12O2S/c1-12-10(11)9-6-7-4-2-3-5-8(7)13-9/h6H,2-5H2,1H3
• InChIKey: DRUHJJUOXRIIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• Synonyms: Methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate; 2-(Methoxycarbonyl)-4,5,6,7-tetrahydrobenzo[b]thiophene; Methyl 4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate; methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

Database IDs

• CAS Number: 91489-09-7
• MDL Number: MFCD06654963
• PubChem SID: 162076479
• PubChem CID: 3549325

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4742978
• LogD (pH = 7.4): 3.4742978
• Log P: 3.4742978
• Molar Refractivity: 52.3935 cm^3
• Polarizability: 19.920502 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.406

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%