3-({[4-(methylsulfanyl)phenyl]methyl}(propyl)amino)propane-1,2-diol

• ChemBase ID: 719316
• Molecular Formular: C14H23NO2S
• Molecular Mass: 269.40292
• Monoisotopic Mass: 269.14494998
• SMILES: N(CC(O)CO)(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(Cc1ccc(cc1)SC)CC(CO)O
• InChI: InChI=1S/C14H23NO2S/c1-3-8-15(10-13(17)11-16)9-12-4-6-14(18-2)7-5-12/h4-7,13,16-17H,3,8-11H2,1-2H3
• InChIKey: ICDXLKRNFFDNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[4-(methylsulfanyl)phenyl]methyl}(propyl)amino)propane-1,2-diol
• IUPAC Traditional name: 3-({[4-(methylsulfanyl)phenyl]methyl}(propyl)amino)propane-1,2-diol
• Synonyms: 3-[[4-(methylthio)benzyl](propyl)amino]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0394334
• LogD (pH = 7.4): 0.60229254
• Log P: 2.1017532
• Molar Refractivity: 78.887 cm^3
• Polarizability: 30.86678 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -2.7
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 8