2-bromo-5-tert-butyl-1,3,4-thiadiazole

• ChemBase ID: 238532
• Molecular Formular: C6H9BrN2S
• Molecular Mass: 221.11806
• Monoisotopic Mass: 219.9669813
• SMILES: s1c(nnc1Br)C(C)(C)C
• Canonical SMILES: CC(c1nnc(s1)Br)(C)C
• InChI: InChI=1S/C6H9BrN2S/c1-6(2,3)4-8-9-5(7)10-4/h1-3H3
• InChIKey: NTCALTKEJCVOMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-tert-butyl-1,3,4-thiadiazole
• IUPAC Traditional name: 2-bromo-5-tert-butyl-1,3,4-thiadiazole
• Synonyms: 2-bromo-5-tert-butyl-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD09965540
• PubChem SID: 164294442
• PubChem CID: 20406527

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7349598
• LogD (pH = 7.4): 2.73496
• Log P: 2.73496
• Molar Refractivity: 47.1571 cm^3
• Polarizability: 17.602407 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.12

Product Information

• Purity: 95%