1-(1-benzothiophen-3-ylmethyl)pyrrolidine

• ChemBase ID: 85540
• Molecular Formular: C13H15NS
• Molecular Mass: 217.3299
• Monoisotopic Mass: 217.09252049
• SMILES: s1cc(c2c1cccc2)CN1CCCC1
• Canonical SMILES: C1CCN(C1)Cc1csc2c1cccc2
• InChI: InChI=1S/C13H15NS/c1-2-6-13-12(5-1)11(10-15-13)9-14-7-3-4-8-14/h1-2,5-6,10H,3-4,7-9H2
• InChIKey: UTQCRPLAIJSSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-3-ylmethyl)pyrrolidine
• IUPAC Traditional name: 1-(1-benzothiophen-3-ylmethyl)pyrrolidine
• Synonyms: 1-(benzo[b]thiophen-3-ylmethyl)pyrrolidine

Database IDs

• MDL Number: MFCD00113001
• PubChem SID: 162072656
• PubChem CID: 2795419

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.20220062
• LogD (pH = 7.4): 1.0386435
• Log P: 3.1964648
• Molar Refractivity: 65.4818 cm^3
• Polarizability: 26.556177 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true