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

• ChemBase ID: 13120
• Molecular Formular: C9H11N3O2S
• Molecular Mass: 225.26754
• Monoisotopic Mass: 225.05719761
• SMILES: c1ccc2c(c1)C(=NS2(=O)=O)NCCN
• Canonical SMILES: NCCNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C9H11N3O2S/c10-5-6-11-9-7-3-1-2-4-8(7)15(13,14)12-9/h1-4H,5-6,10H2,(H,11,12)
• InChIKey: VJWYGEVHEKWEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminoethyl)amino]-1$l^{6},2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-[(2-aminoethyl)amino]-1$l^{6},2-benzothiazole-1,1-dione
• Synonyms: N-*1*-(1,1-Dioxo-1H-1lambda*6*-benzo[d]isothiazol-3-yl)-ethane-1,2-diamine

Database IDs

• CAS Number: 340018-25-9
• MDL Number: MFCD01442090
• PubChem SID: 160976427
• PubChem CID: 1987855

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5657082
• LogD (pH = 7.4): -0.90540195
• Log P: -0.45283604
• Molar Refractivity: 57.0979 cm^3
• Polarizability: 22.66027 Å^3
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false