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

• ChemBase ID: 239217
• Molecular Formular: C5H7BrN2S
• Molecular Mass: 207.09148
• Monoisotopic Mass: 205.95133123
• SMILES: s1c(nnc1CCC)Br
• Canonical SMILES: CCCc1nnc(s1)Br
• InChI: InChI=1S/C5H7BrN2S/c1-2-3-4-7-8-5(6)9-4/h2-3H2,1H3
• InChIKey: AUCBBLFWWWNEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18345061
• PubChem SID: 164295127
• PubChem CID: 63384012

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0805278
• LogD (pH = 7.4): 2.0805283
• Log P: 2.0805283
• Molar Refractivity: 42.6826 cm^3
• Polarizability: 15.810963 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.851

Product Information

• Purity: 95%