2,3-dihydro-1,3-benzoxazole-2-thione

• ChemBase ID: 798429
• Molecular Formular: C7H5NOS
• Molecular Mass: 151.1857
• Monoisotopic Mass: 151.00918479
• SMILES: c12oc(=S)[nH]c1cccc2
• Canonical SMILES: S=c1oc2c([nH]1)cccc2
• InChI: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)
• InChIKey: FLFWJIBUZQARMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,3-benzoxazole-2-thione
• IUPAC Traditional name: 2(3H)-benzoxazolethione
• Synonyms: 2(3h)-benzoxazolethione

Database IDs

• CAS Number: 2382-96-9

CALCULATED PROPERTIES

• Acid pKa: 10.844896
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2214944
• LogD (pH = 7.4): 2.221348
• Log P: 2.221496
• Molar Refractivity: 44.2551 cm^3
• Polarizability: 16.69949 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%