1,3-dihydro-2λ6,1-benzothiazole-2,2-dione

• ChemBase ID: 273579
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: S1(=O)(=O)Nc2c(C1)cccc2
• Canonical SMILES: O=S1(=O)Cc2c(N1)cccc2
• InChI: InChI=1S/C7H7NO2S/c9-11(10)5-6-3-1-2-4-7(6)8-11/h1-4,8H,5H2
• InChIKey: OJWMDOIYUCEXNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydro-2λ^6,1-benzothiazole-2,2-dione
• IUPAC Traditional name: 1,3-dihydro-2λ^6,1-benzothiazole-2,2-dione
• Synonyms: 1,3-dihydro-2$l^{6},1-benzothiazole-2,2-dione

Database IDs

• MDL Number: MFCD11043148
• PubChem SID: 164329489
• PubChem CID: 15536009

CALCULATED PROPERTIES

• Acid pKa: 9.113244
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24970779
• LogD (pH = 7.4): 0.2424341
• Log P: 0.24980152
• Molar Refractivity: 41.4196 cm^3
• Polarizability: 16.764723 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.647

Product Information

• Purity: 95%