1-[2-(4-methylpentyl)morpholin-4-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 744630
• Molecular Formular: C14H27NO2S
• Molecular Mass: 273.43468
• Monoisotopic Mass: 273.17625011
• SMILES: N1(C(=O)CCSC)CC(OCC1)CCCC(C)C
• Canonical SMILES: CSCCC(=O)N1CCOC(C1)CCCC(C)C
• InChI: InChI=1S/C14H27NO2S/c1-12(2)5-4-6-13-11-15(8-9-17-13)14(16)7-10-18-3/h12-13H,4-11H2,1-3H3
• InChIKey: FWBADAMQJLVCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methylpentyl)morpholin-4-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[2-(4-methylpentyl)morpholin-4-yl]-3-(methylsulfanyl)propan-1-one
• Synonyms: 2-(4-methylpentyl)-4-[3-(methylthio)propanoyl]morpholine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 77.7094 cm^3
• Polarizability: 30.7462 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.816529
• LogD (pH = 7.4): 2.8165293
• Log P: 2.8165293

供应商提供(Chembridge)

• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0
• Log P: 3.51
• LOG S: -3.1