1-(4-chloro-3-methylphenoxy)-3-[(thian-4-yl)amino]propan-2-ol

• ChemBase ID: 468462
• Molecular Formular: C15H22ClNO2S
• Molecular Mass: 315.85868
• Monoisotopic Mass: 315.10597763
• SMILES: c1(c(ccc(c1)OCC(CNC1CCSCC1)O)Cl)C
• Canonical SMILES: OC(COc1ccc(c(c1)C)Cl)CNC1CCSCC1
• InChI: InChI=1S/C15H22ClNO2S/c1-11-8-14(2-3-15(11)16)19-10-13(18)9-17-12-4-6-20-7-5-12/h2-3,8,12-13,17-18H,4-7,9-10H2,1H3
• InChIKey: FAPYNVODPDLYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-methylphenoxy)-3-[(thian-4-yl)amino]propan-2-ol
• IUPAC Traditional name: 1-(4-chloro-3-methylphenoxy)-3-(thian-4-ylamino)propan-2-ol
• Synonyms: 1-(4-chloro-3-methylphenoxy)-3-(tetrahydro-2H-thiopyran-4-ylamino)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.087997
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40816435
• LogD (pH = 7.4): 0.5130898
• Log P: 2.7909625
• Molar Refractivity: 85.5072 cm^3
• Polarizability: 33.839905 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.77
• LOG S: -2.87
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6