methyl 2-{[1-(diphenylmethyl)azetidin-3-yl]sulfanyl}acetate

• ChemBase ID: 82916
• Molecular Formular: C19H21NO2S
• Molecular Mass: 327.44054
• Monoisotopic Mass: 327.12929992
• SMILES: N1(C(c2ccccc2)c2ccccc2)CC(C1)SCC(=O)OC
• Canonical SMILES: COC(=O)CSC1CN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H21NO2S/c1-22-18(21)14-23-17-12-20(13-17)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,19H,12-14H2,1H3
• InChIKey: VSPNESBZENMODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[1-(diphenylmethyl)azetidin-3-yl]sulfanyl}acetate
• IUPAC Traditional name: methyl 2-{[1-(diphenylmethyl)azetidin-3-yl]sulfanyl}acetate
• Synonyms: methyl 2-[(1-benzhydrylazetan-3-yl)thio]acetate

Database IDs

• MDL Number: MFCD01763963
• PubChem SID: 162070035
• PubChem CID: 2779298

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4625793
• LogD (pH = 7.4): 3.1378694
• Log P: 3.5518625
• Molar Refractivity: 94.7393 cm^3
• Polarizability: 37.449116 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true