[3-(methylsulfanyl)propyl](3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amine

• ChemBase ID: 377876
• Molecular Formular: C16H21NS
• Molecular Mass: 259.40964
• Monoisotopic Mass: 259.13947068
• SMILES: C(#Cc1ccccc1)CN(CC=C)CCCSC
• Canonical SMILES: C=CCN(CC#Cc1ccccc1)CCCSC
• InChI: InChI=1S/C16H21NS/c1-3-12-17(14-8-15-18-2)13-7-11-16-9-5-4-6-10-16/h3-6,9-10H,1,8,12-15H2,2H3
• InChIKey: MLJXVGWQANIWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(methylsulfanyl)propyl](3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amine
• IUPAC Traditional name: [3-(methylsulfanyl)propyl](3-phenylprop-2-yn-1-yl)prop-2-en-1-ylamine
• Synonyms: N-[3-(methylthio)propyl]-N-(3-phenylprop-2-yn-1-yl)prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9878016
• LogD (pH = 7.4): 3.6803732
• Log P: 4.1279726
• Molar Refractivity: 81.2326 cm^3
• Polarizability: 32.060593 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.82
• LOG S: -3.35
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 9