4,5,6,7-tetrabromo-2-(methylsulfanyl)-1H-1,3-benzodiazole

• ChemBase ID: 4272
• Molecular Formular: C8H4Br4N2S
• Molecular Mass: 479.81176
• Monoisotopic Mass: 475.68286714
• SMILES: CSc1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br
• Canonical SMILES: CSc1[nH]c2c(n1)c(Br)c(c(c2Br)Br)Br
• InChI: InChI=1S/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)
• InChIKey: ZIGJZZDDPXRGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrabromo-2-(methylsulfanyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: C8H4br4N2S
• Synonyms: S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE

Database IDs

• PubChem SID: 46505950; 160967704
• PubChem CID: 5326977

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.936621
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.6451783
• LogD (pH = 7.4): 5.6360617
• Log P: 5.6469817
• Molar Refractivity: 77.6919 cm^3
• Polarizability: 31.514627 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.88
• LOG S: -5.57
• Solubility (Water): 1.31e-03 g/l

DETAILS

DrugBank - DB04720

Drug information: experimental