(5-{[methyl(thian-4-yl)amino]methyl}-2-(propan-2-yloxy)phenyl)methanol

• ChemBase ID: 659763
• Molecular Formular: C17H27NO2S
• Molecular Mass: 309.46678
• Monoisotopic Mass: 309.17625011
• SMILES: c1(c(OC(C)C)ccc(c1)CN(C1CCSCC1)C)CO
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN(C1CCSCC1)C
• InChI: InChI=1S/C17H27NO2S/c1-13(2)20-17-5-4-14(10-15(17)12-19)11-18(3)16-6-8-21-9-7-16/h4-5,10,13,16,19H,6-9,11-12H2,1-3H3
• InChIKey: CDQSSIFJIZKGLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[methyl(thian-4-yl)amino]methyl}-2-(propan-2-yloxy)phenyl)methanol
• IUPAC Traditional name: (2-isopropoxy-5-{[methyl(thian-4-yl)amino]methyl}phenyl)methanol
• Synonyms: (2-isopropoxy-5-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}phenyl)methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -2.74
• Polar Surface Area: 32.7 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.671677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.73763055
• LogD (pH = 7.4): 0.63222635
• Log P: 2.6156647
• Molar Refractivity: 91.5003 cm^3
• Polarizability: 35.73558 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6