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

• ChemBase ID: 238184
• Molecular Formular: C5H5BrN2S
• Molecular Mass: 205.0756
• Monoisotopic Mass: 203.93568117
• SMILES: s1c(nnc1Br)C1CC1
• Canonical SMILES: Brc1nnc(s1)C1CC1
• InChI: InChI=1S/C5H5BrN2S/c6-5-8-7-4(9-5)3-1-2-3/h3H,1-2H2
• InChIKey: ZOJLUEJDUYUPCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08436690
• PubChem SID: 164294094
• PubChem CID: 42281988

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7152195
• LogD (pH = 7.4): 1.71522
• Log P: 1.71522
• Molar Refractivity: 40.8539 cm^3
• Polarizability: 15.13437 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.237

Product Information

• Purity: 95%