4-(1-benzothiophen-3-ylmethyl)morpholine

• ChemBase ID: 85541
• Molecular Formular: C13H15NOS
• Molecular Mass: 233.3293
• Monoisotopic Mass: 233.08743511
• SMILES: s1cc(c2c1cccc2)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)Cc1csc2c1cccc2
• InChI: InChI=1S/C13H15NOS/c1-2-4-13-12(3-1)11(10-16-13)9-14-5-7-15-8-6-14/h1-4,10H,5-9H2
• InChIKey: KMLVYAPRKUSISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzothiophen-3-ylmethyl)morpholine
• IUPAC Traditional name: 4-(1-benzothiophen-3-ylmethyl)morpholine
• Synonyms: 4-(benzo[b]thiophen-3-ylmethyl)morpholine

Database IDs

• MDL Number: MFCD00112999
• PubChem SID: 162072657
• PubChem CID: 737148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.81005603
• LogD (pH = 7.4): 2.3345575
• Log P: 2.572167
• Molar Refractivity: 67.0153 cm^3
• Polarizability: 27.206171 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true