(4-{[2-(methylsulfanyl)phenyl]methyl}morpholin-3-yl)methanol

• ChemBase ID: 366386
• Molecular Formular: C13H19NO2S
• Molecular Mass: 253.36046
• Monoisotopic Mass: 253.11364985
• SMILES: N1(Cc2c(SC)cccc2)C(COCC1)CO
• Canonical SMILES: OCC1COCCN1Cc1ccccc1SC
• InChI: InChI=1S/C13H19NO2S/c1-17-13-5-3-2-4-11(13)8-14-6-7-16-10-12(14)9-15/h2-5,12,15H,6-10H2,1H3
• InChIKey: UEIHYLXTIBJOOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[2-(methylsulfanyl)phenyl]methyl}morpholin-3-yl)methanol
• IUPAC Traditional name: (4-{[2-(methylsulfanyl)phenyl]methyl}morpholin-3-yl)methanol
• Synonyms: {4-[2-(methylthio)benzyl]morpholin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.038293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54329073
• LogD (pH = 7.4): 1.6272439
• Log P: 1.6940243
• Molar Refractivity: 72.3966 cm^3
• Polarizability: 28.36707 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -1.55