(2-cyclopropylethyl)(methyl){[3-(methylsulfanyl)phenyl]methyl}amine

• ChemBase ID: 851786
• Molecular Formular: C14H21NS
• Molecular Mass: 235.38824
• Monoisotopic Mass: 235.13947068
• SMILES: C1(CC1)CCN(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(CCC1CC1)C
• InChI: InChI=1S/C14H21NS/c1-15(9-8-12-6-7-12)11-13-4-3-5-14(10-13)16-2/h3-5,10,12H,6-9,11H2,1-2H3
• InChIKey: PJWXLCINRNQBFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyclopropylethyl)(methyl){[3-(methylsulfanyl)phenyl]methyl}amine
• IUPAC Traditional name: (2-cyclopropylethyl)(methyl){[3-(methylsulfanyl)phenyl]methyl}amine
• Synonyms: (2-cyclopropylethyl)methyl[3-(methylthio)benzyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.34540233
• LogD (pH = 7.4): 1.7346795
• Log P: 3.690052
• Molar Refractivity: 73.9796 cm^3
• Polarizability: 28.951315 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 4.04
• LOG S: -2.72
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5