2-bromo-5-(propan-2-yl)-1,3,4-thiadiazole

• ChemBase ID: 238037
• Molecular Formular: C5H7BrN2S
• Molecular Mass: 207.09148
• Monoisotopic Mass: 205.95133123
• SMILES: s1c(nnc1Br)C(C)C
• Canonical SMILES: CC(c1nnc(s1)Br)C
• InChI: InChI=1S/C5H7BrN2S/c1-3(2)4-7-8-5(6)9-4/h3H,1-2H3
• InChIKey: ONBQFBOZPYFOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(propan-2-yl)-1,3,4-thiadiazole
• IUPAC Traditional name: 2-bromo-5-isopropyl-1,3,4-thiadiazole
• Synonyms: 2-bromo-5-isopropyl-1,3,4-thiadiazole; 2-bromo-5-(propan-2-yl)-1,3,4-thiadiazole

Database IDs

• CAS Number: 1019111-62-6
• MDL Number: MFCD09965539
• PubChem SID: 164293947
• PubChem CID: 46942155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1789453
• LogD (pH = 7.4): 2.1789458
• Log P: 2.1789458
• Molar Refractivity: 42.6561 cm^3
• Polarizability: 15.811082 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.721

Product Information

• Purity: 95%