2-(2-bromoethyl)-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione

• ChemBase ID: 240668
• Molecular Formular: C9H8BrNO3S
• Molecular Mass: 290.13372
• Monoisotopic Mass: 288.94082612
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CCBr
• Canonical SMILES: BrCCN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C9H8BrNO3S/c10-5-6-11-9(12)7-3-1-2-4-8(7)15(11,13)14/h1-4H,5-6H2
• InChIKey: OMJAARPWSSQDRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromoethyl)-2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: 2-(2-bromoethyl)-1λ^6,2-benzothiazole-1,1,3-trione
• Synonyms: 2-(2-bromoethyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

Database IDs

• CAS Number: 7248-71-7
• MDL Number: MFCD03789713
• PubChem SID: 164296578
• PubChem CID: 241862

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5224746
• LogD (pH = 7.4): 1.5224746
• Log P: 1.5224746
• Molar Refractivity: 59.6178 cm^3
• Polarizability: 23.19936 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.276

Product Information

• Purity: 95%