4,5-dichloro-1-[2-(phenylsulfanyl)ethyl]-1H-imidazole

• ChemBase ID: 123134
• Molecular Formular: C11H10Cl2N2S
• Molecular Mass: 273.1815
• Monoisotopic Mass: 271.99417469
• SMILES: n1c(c(n(c1)CCSc1ccccc1)Cl)Cl
• Canonical SMILES: Clc1ncn(c1Cl)CCSc1ccccc1
• InChI: InChI=1S/C11H10Cl2N2S/c12-10-11(13)15(8-14-10)6-7-16-9-4-2-1-3-5-9/h1-5,8H,6-7H2
• InChIKey: AVZVUPYZMMKEJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1-[2-(phenylsulfanyl)ethyl]-1H-imidazole
• IUPAC Traditional name: 4,5-dichloro-1-[2-(phenylsulfanyl)ethyl]imidazole
• Synonyms: 4,5-dichloro-1-(2-(phenylthio)ethyl)-1H-imidazole

Database IDs

• PubChem SID: 162217487
• PubChem CID: 38999851

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3903658
• LogD (pH = 7.4): 3.3919613
• Log P: 3.3919816
• Molar Refractivity: 71.6326 cm^3
• Polarizability: 27.275106 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true