[3-(methylsulfanyl)propyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase ID: 567989
• Molecular Formular: C14H23NOS2
• Molecular Mass: 285.46852
• Monoisotopic Mass: 285.12210636
• SMILES: c1(cscc1)CN(CC1OCCC1)CCCSC
• Canonical SMILES: CSCCCN(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C14H23NOS2/c1-17-8-3-6-15(10-13-5-9-18-12-13)11-14-4-2-7-16-14/h5,9,12,14H,2-4,6-8,10-11H2,1H3
• InChIKey: FQCGSQQYHXKDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(methylsulfanyl)propyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: [3-(methylsulfanyl)propyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• Synonyms: 3-(methylthio)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.086274594
• LogD (pH = 7.4): 1.7871841
• Log P: 3.1219099
• Molar Refractivity: 81.7985 cm^3
• Polarizability: 31.93803 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.53
• LOG S: -3.29
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 8