{[4,5-dimethoxy-2-(methylsulfanyl)phenyl]methyl}(methyl)amine

• ChemBase ID: 278393
• Molecular Formular: C11H17NO2S
• Molecular Mass: 227.32318
• Monoisotopic Mass: 227.09799979
• SMILES: c1c(c(cc(c1OC)OC)CNC)SC
• Canonical SMILES: CNCc1cc(OC)c(cc1SC)OC
• InChI: InChI=1S/C11H17NO2S/c1-12-7-8-5-9(13-2)10(14-3)6-11(8)15-4/h5-6,12H,7H2,1-4H3
• InChIKey: MDGZZRGMXCAYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4,5-dimethoxy-2-(methylsulfanyl)phenyl]methyl}(methyl)amine
• IUPAC Traditional name: {[4,5-dimethoxy-2-(methylsulfanyl)phenyl]methyl}(methyl)amine
• Synonyms: {[4,5-dimethoxy-2-(methylsulfanyl)phenyl]methyl}(methyl)amine

Database IDs

• MDL Number: MFCD20233469
• PubChem SID: 164334303
• PubChem CID: 53626266

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2338606
• LogD (pH = 7.4): 0.16627906
• Log P: 1.8444693
• Molar Refractivity: 64.9913 cm^3
• Polarizability: 25.452854 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.741

Product Information

• Purity: 95%