N-[2-(2-chloro-6-methylphenoxy)ethyl]-1,4-dithiepan-6-amine

• ChemBase ID: 734060
• Molecular Formular: C14H20ClNOS2
• Molecular Mass: 317.8977
• Monoisotopic Mass: 317.06748395
• SMILES: c1(c(Cl)cccc1C)OCCNC1CSCCSC1
• Canonical SMILES: Cc1cccc(c1OCCNC1CSCCSC1)Cl
• InChI: InChI=1S/C14H20ClNOS2/c1-11-3-2-4-13(15)14(11)17-6-5-16-12-9-18-7-8-19-10-12/h2-4,12,16H,5-10H2,1H3
• InChIKey: HOUYRYKKHQSDDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1,4-dithiepan-6-amine
• IUPAC Traditional name: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1,4-dithiepan-6-amine
• Synonyms: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1,4-dithiepan-6-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49371848
• LogD (pH = 7.4): 1.9794832
• Log P: 3.5222468
• Molar Refractivity: 87.451 cm^3
• Polarizability: 34.464535 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.29
• LOG S: -4.18
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5