6,7-dimethoxy-3,3-dimethyl-1-(methylsulfanyl)-3,4-dihydroisoquinoline

• ChemBase ID: 183905
• Molecular Formular: C14H19NO2S
• Molecular Mass: 265.37116
• Monoisotopic Mass: 265.11364985
• SMILES: C1(=NC(Cc2c1cc(c(c2)OC)OC)(C)C)SC
• Canonical SMILES: CSC1=NC(C)(C)Cc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C14H19NO2S/c1-14(2)8-9-6-11(16-3)12(17-4)7-10(9)13(15-14)18-5/h6-7H,8H2,1-5H3
• InChIKey: RPSUUNBXYWODIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3,3-dimethyl-1-(methylsulfanyl)-3,4-dihydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-3,3-dimethyl-1-(methylsulfanyl)-4H-isoquinoline

Database IDs

• PubChem SID: 164239815
• PubChem CID: 2848959

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1403844
• LogD (pH = 7.4): 3.188735
• Log P: 3.1893876
• Molar Refractivity: 76.6258 cm^3
• Polarizability: 29.478693 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds