tert-butyl N-({5-bromo-2-[4-(methylsulfanyl)phenoxy]phenyl}methyl)-N-methylcarbamate

• ChemBase ID: 80398
• Molecular Formular: C20H24BrNO3S
• Molecular Mass: 438.37846
• Monoisotopic Mass: 437.06602663
• SMILES: Brc1ccc(c(c1)CN(C(=O)OC(C)(C)C)C)Oc1ccc(cc1)SC
• Canonical SMILES: CSc1ccc(cc1)Oc1ccc(cc1CN(C(=O)OC(C)(C)C)C)Br
• InChI: InChI=1S/C20H24BrNO3S/c1-20(2,3)25-19(23)22(4)13-14-12-15(21)6-11-18(14)24-16-7-9-17(26-5)10-8-16/h6-12H,13H2,1-5H3
• InChIKey: GHELSEYTDMWQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-({5-bromo-2-[4-(methylsulfanyl)phenoxy]phenyl}methyl)-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-({5-bromo-2-[4-(methylsulfanyl)phenoxy]phenyl}methyl)-N-methylcarbamate
• Synonyms: tert-Butyl {5-bromo-2-[4-(methylthio)phenoxy]benzyl}methylcarbamate; 4-{4-Bromo-2-[(methylamino)methyl]phenoxy}thioanisole, N-BOC protected

Database IDs

• MDL Number: MFCD09952118
• PubChem SID: 162067518
• PubChem CID: 44118842

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7120447
• LogD (pH = 7.4): 5.7120447
• Log P: 5.7120447
• Molar Refractivity: 110.9236 cm^3
• Polarizability: 43.04364 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant