3-[(2-hydroxyethyl)amino]-1$l^{6},2-benzothiazole-1,1-dione

• ChemBase ID: 57745
• Molecular Formular: C9H10N2O3S
• Molecular Mass: 226.2523
• Monoisotopic Mass: 226.04121319
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NCCO
• Canonical SMILES: OCCNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C9H10N2O3S/c12-6-5-10-9-7-3-1-2-4-8(7)15(13,14)11-9/h1-4,12H,5-6H2,(H,10,11)
• InChIKey: DYWHFCILLXJTMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)amino]-1$l^{6},2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-[(2-hydroxyethyl)amino]-1$l^{6},2-benzothiazole-1,1-dione
• Synonyms: 2-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)amino]-ethanol

Database IDs

• MDL Number: MFCD00469406
• PubChem SID: 162062508
• PubChem CID: 2055841

CALCULATED PROPERTIES

• Acid pKa: 15.585696
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3461477
• LogD (pH = 7.4): -0.34595668
• Log P: -0.34595424
• Molar Refractivity: 55.4404 cm^3
• Polarizability: 21.794018 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false