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

• ChemBase ID: 57742
• Molecular Formular: C10H12N2O3S
• Molecular Mass: 240.27888
• Monoisotopic Mass: 240.05686325
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N(CCO)C
• Canonical SMILES: OCCN(C1=NS(=O)(=O)c2c1cccc2)C
• InChI: InChI=1S/C10H12N2O3S/c1-12(6-7-13)10-8-4-2-3-5-9(8)16(14,15)11-10/h2-5,13H,6-7H2,1H3
• InChIKey: FIOLOSXCGDHRBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00490410
• PubChem SID: 162062505
• PubChem CID: 1366633

CALCULATED PROPERTIES

• Acid pKa: 15.577099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.084177494
• LogD (pH = 7.4): -0.08398069
• Log P: -0.083978176
• Molar Refractivity: 60.7351 cm^3
• Polarizability: 23.621593 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false