5-bromo-3-phenyl-1,2,4-thiadiazole

• ChemBase ID: 279077
• Molecular Formular: C8H5BrN2S
• Molecular Mass: 241.1077
• Monoisotopic Mass: 239.93568117
• SMILES: n1c(nsc1Br)c1ccccc1
• Canonical SMILES: Brc1snc(n1)c1ccccc1
• InChI: InChI=1S/C8H5BrN2S/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H
• InChIKey: ZRWWEJIHJFHGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209753
• PubChem SID: 164334987
• PubChem CID: 22481213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6884708
• LogD (pH = 7.4): 3.688471
• Log P: 3.688471
• Molar Refractivity: 64.1156 cm^3
• Polarizability: 20.442429 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.71

Product Information

• Purity: 95%