3-bromo-5-(methylsulfanyl)-1,2,4-thiadiazole

• ChemBase ID: 53259
• Molecular Formular: C3H3BrN2S2
• Molecular Mass: 211.10332
• Monoisotopic Mass: 209.89210211
• SMILES: c1(nc(ns1)Br)SC
• Canonical SMILES: CSc1nc(ns1)Br
• InChI: InChI=1S/C3H3BrN2S2/c1-7-3-5-2(4)6-8-3/h1H3
• InChIKey: SLMCXSVDKBFAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(methylsulfanyl)-1,2,4-thiadiazole
• IUPAC Traditional name: 3-bromo-5-(methylsulfanyl)-1,2,4-thiadiazole
• Synonyms: 3-Bromo-5-(methylthio)-1,2,4-thiadiazole

Database IDs

• CAS Number: 36955-33-6
• MDL Number: MFCD02946284
• PubChem SID: 162058022
• PubChem CID: 2761286

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.704115
• LogD (pH = 7.4): 2.704115
• Log P: 2.704115
• Molar Refractivity: 41.4094 cm^3
• Polarizability: 15.386832 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%