5-(4-bromophenyl)-1-(2-methoxyethyl)-1H-imidazole-2-thiol

• ChemBase ID: 116732
• Molecular Formular: C12H13BrN2OS
• Molecular Mass: 313.21342
• Monoisotopic Mass: 311.99319605
• SMILES: n1(c(cnc1S)c1ccc(cc1)Br)CCOC
• Canonical SMILES: COCCn1c(S)ncc1c1ccc(cc1)Br
• InChI: InChI=1S/C12H13BrN2OS/c1-16-7-6-15-11(8-14-12(15)17)9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,14,17)
• InChIKey: WULOCSKZKNCADA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-1-(2-methoxyethyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(4-bromophenyl)-1-(2-methoxyethyl)imidazole-2-thiol
• Synonyms: 5-(4-bromophenyl)-1-(2-methoxyethyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11986839
• PubChem SID: 162101909
• PubChem CID: 33678995

CALCULATED PROPERTIES

• Acid pKa: 7.715733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0317943
• LogD (pH = 7.4): 2.9795735
• Log P: 3.1449127
• Molar Refractivity: 75.0726 cm^3
• Polarizability: 29.979952 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.524

Product Information

• Purity: 95+%