3-[(4-hydroxybutyl)amino]-1$l^{6},2-benzothiazole-1,1-dione

• ChemBase ID: 57741
• Molecular Formular: C11H14N2O3S
• Molecular Mass: 254.30546
• Monoisotopic Mass: 254.07251332
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NCCCCO
• Canonical SMILES: OCCCCNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C11H14N2O3S/c14-8-4-3-7-12-11-9-5-1-2-6-10(9)17(15,16)13-11/h1-2,5-6,14H,3-4,7-8H2,(H,12,13)
• InChIKey: GFRLOVHISTUQIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-hydroxybutyl)amino]-1$l^{6},2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-[(4-hydroxybutyl)amino]-1$l^{6},2-benzothiazole-1,1-dione
• Synonyms: 4-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)amino]-butan-1-ol

Database IDs

• MDL Number: MFCD00490621
• PubChem SID: 162062504
• PubChem CID: 2266242

CALCULATED PROPERTIES

• Acid pKa: 15.972558
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.23100619
• LogD (pH = 7.4): 0.23136361
• Log P: 0.23136817
• Molar Refractivity: 64.9504 cm^3
• Polarizability: 25.451847 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false