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

• ChemBase ID: 53260
• Molecular Formular: C5H7BrN2S2
• Molecular Mass: 239.15648
• Monoisotopic Mass: 237.92340223
• SMILES: c1(nc(ns1)Br)SC(C)C
• Canonical SMILES: CC(Sc1snc(n1)Br)C
• InChI: InChI=1S/C5H7BrN2S2/c1-3(2)9-5-7-4(6)8-10-5/h3H,1-2H3
• InChIKey: OGWQEFUXUMZTJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(propan-2-ylsulfanyl)-1,2,4-thiadiazole
• IUPAC Traditional name: 3-bromo-5-(isopropylsulfanyl)-1,2,4-thiadiazole
• Synonyms: 3-Bromo-5-(isopropylthio)-1,2,4-thiadiazole

Database IDs

• CAS Number: 36955-40-5
• MDL Number: MFCD15072124
• PubChem SID: 162058023
• PubChem CID: 46835773

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2699418
• LogD (pH = 7.4): 3.2699418
• Log P: 3.2699418
• Molar Refractivity: 50.6752 cm^3
• Polarizability: 18.964834 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%