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

• ChemBase ID: 113766
• Molecular Formular: C7H5NO2S2
• Molecular Mass: 199.2501
• Monoisotopic Mass: 198.97617041
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)S
• Canonical SMILES: SC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C7H5NO2S2/c9-12(10)6-4-2-1-3-5(6)7(11)8-12/h1-4H,(H,8,11)
• InChIKey: BAVQVWLILLHJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfanyl-1λ^6,2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-sulfanyl-1λ^6,2-benzothiazole-1,1-dione
• Synonyms: 1,2-benzisothiazole-3-thiol 1,1-dioxide

Database IDs

• MDL Number: MFCD13378826
• PubChem SID: 162098564
• PubChem CID: 3035171

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3298252
• LogD (pH = 7.4): 1.3298286
• Log P: 1.3298286
• Molar Refractivity: 48.843 cm^3
• Polarizability: 19.403597 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%+