1,3-dihydro-2,1-benzothiazol-3-one

• ChemBase ID: 116528
• Molecular Formular: C7H5NOS
• Molecular Mass: 151.1857
• Monoisotopic Mass: 151.00918479
• SMILES: c1(=O)s[nH]c2c1cccc2
• Canonical SMILES: O=c1s[nH]c2c1cccc2
• InChI: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)8-10-7/h1-4,8H
• InChIKey: DPBKQJOOSMJCFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydro-2,1-benzothiazol-3-one
• IUPAC Traditional name: 1H-2,1-benzothiazol-3-one
• Synonyms: 2,1-benzisothiazol-3(1H)-one; 1,3-dihydro-2,1-benzothiazol-3-one

Database IDs

• MDL Number: MFCD00043997
• PubChem SID: 162101862
• PubChem CID: 734839

CALCULATED PROPERTIES

• Acid pKa: 9.7581005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5986097
• LogD (pH = 7.4): 2.5967848
• Log P: 2.5986328
• Molar Refractivity: 43.2525 cm^3
• Polarizability: 15.71748 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.064
• Hydrophobicity(logP): 1.691

Product Information

• Purity: 95%; 95+%