(2H-1,3-benzodioxol-5-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amine

• ChemBase ID: 310823
• Molecular Formular: C16H17NO2S
• Molecular Mass: 287.37668
• Monoisotopic Mass: 287.09799979
• SMILES: c12c(OCO1)ccc(c2)CNCc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H17NO2S/c1-20-14-5-2-12(3-6-14)9-17-10-13-4-7-15-16(8-13)19-11-18-15/h2-8,17H,9-11H2,1H3
• InChIKey: XGAZJZDLJSKGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amine
• Synonyms: (1,3-benzodioxol-5-ylmethyl)[4-(methylthio)benzyl]amine

Database IDs

• CAS Number: 355816-47-6
• MDL Number: MFCD01454420

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55156547
• LogD (pH = 7.4): 2.1232798
• Log P: 3.5075183
• Molar Refractivity: 82.4444 cm^3
• Polarizability: 32.479233 Å^3
• Polar Surface Area: 30.49 Å^2