[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[2-(methylsulfanyl)ethyl]amine

• ChemBase ID: 600065
• Molecular Formular: C13H19NO3S
• Molecular Mass: 269.35986
• Monoisotopic Mass: 269.10856447
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN(CCSC)C
• Canonical SMILES: CN(CCSC)Cc1cc2OCOc2cc1OC
• InChI: InChI=1S/C13H19NO3S/c1-14(4-5-18-3)8-10-6-12-13(17-9-16-12)7-11(10)15-2/h6-7H,4-5,8-9H2,1-3H3
• InChIKey: HXYJSQYLJIGDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[2-(methylsulfanyl)ethyl]amine
• IUPAC Traditional name: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[2-(methylsulfanyl)ethyl]amine
• Synonyms: N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-2-(methylthio)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.032589715
• LogD (pH = 7.4): 1.6796309
• Log P: 2.1725738
• Molar Refractivity: 73.9567 cm^3
• Polarizability: 29.101282 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.7
• LOG S: -2.46
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6