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

• ChemBase ID: 309552
• Molecular Formular: C4H5BrN2S
• Molecular Mass: 193.0649
• Monoisotopic Mass: 191.93568117
• SMILES: s1c(nnc1CC)Br
• Canonical SMILES: CCc1nnc(s1)Br
• InChI: InChI=1S/C4H5BrN2S/c1-2-3-6-7-4(5)8-3/h2H2,1H3
• InChIKey: PZTSIRIHHWRTPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57709-49-6
• MDL Number: MFCD08436689

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.635959
• LogD (pH = 7.4): 1.6359596
• Log P: 1.6359596
• Molar Refractivity: 38.0816 cm^3
• Polarizability: 14.029269 Å^3
• Polar Surface Area: 25.78 Å^2