2-(3-chloro-2,6-difluorophenyl)-1-[2-(ethylsulfanyl)ethyl]-1H-imidazole

• ChemBase ID: 680117
• Molecular Formular: C13H13ClF2N2S
• Molecular Mass: 302.7705264
• Monoisotopic Mass: 302.04560355
• SMILES: c1(c2c(c(ccc2F)Cl)F)n(ccn1)CCSCC
• Canonical SMILES: CCSCCn1ccnc1c1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C13H13ClF2N2S/c1-2-19-8-7-18-6-5-17-13(18)11-10(15)4-3-9(14)12(11)16/h3-6H,2,7-8H2,1H3
• InChIKey: DERFZSFLEQDAEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-2,6-difluorophenyl)-1-[2-(ethylsulfanyl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(3-chloro-2,6-difluorophenyl)-1-[2-(ethylsulfanyl)ethyl]imidazole
• Synonyms: 2-(3-chloro-2,6-difluorophenyl)-1-[2-(ethylthio)ethyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8344648
• LogD (pH = 7.4): 4.0346255
• Log P: 4.0380697
• Molar Refractivity: 86.1724 cm^3
• Polarizability: 29.037437 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.05
• LOG S: -4.01
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 5