3-(1-methylhydrazin-1-yl)-1$l^{6},2-benzothiazole-1,1-dione

• ChemBase ID: 57740
• Molecular Formular: C8H9N3O2S
• Molecular Mass: 211.24096
• Monoisotopic Mass: 211.04154754
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N(N)C
• Canonical SMILES: CN(C1=NS(=O)(=O)c2c1cccc2)N
• InChI: InChI=1S/C8H9N3O2S/c1-11(9)8-6-4-2-3-5-7(6)14(12,13)10-8/h2-5H,9H2,1H3
• InChIKey: RQGWZBBWDZAJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylhydrazin-1-yl)-1$l^{6},2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-(1-methylhydrazin-1-yl)-1$l^{6},2-benzothiazole-1,1-dione
• Synonyms: 3-(1-Methylhydrazino)-1,2-benzisothiazole 1,1-dioxide

Database IDs

• MDL Number: MFCD00469777
• PubChem SID: 162062503
• PubChem CID: 676521

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0677334
• LogD (pH = 7.4): -0.06348239
• Log P: -0.063427925
• Molar Refractivity: 53.6322 cm^3
• Polarizability: 20.731785 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false