N-[(2-chloro-6-fluorophenyl)methyl]-N-methylthian-4-amine

• ChemBase ID: 457283
• Molecular Formular: C13H17ClFNS
• Molecular Mass: 273.7971832
• Monoisotopic Mass: 273.07542645
• SMILES: c1(CN(C2CCSCC2)C)c(F)cccc1Cl
• Canonical SMILES: CN(C1CCSCC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C13H17ClFNS/c1-16(10-5-7-17-8-6-10)9-11-12(14)3-2-4-13(11)15/h2-4,10H,5-9H2,1H3
• InChIKey: MRAWTOABBZNVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N-methylthian-4-amine
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-N-methylthian-4-amine
• Synonyms: (2-chloro-6-fluorobenzyl)methyl(tetrahydro-2H-thiopyran-4-yl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3739153
• LogD (pH = 7.4): 3.066475
• Log P: 3.5140495
• Molar Refractivity: 74.075 cm^3
• Polarizability: 28.603888 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.27
• LOG S: -2.98
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3