6-sulfanyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 267947
• Molecular Formular: C7H5NO2S
• Molecular Mass: 167.1851
• Monoisotopic Mass: 167.00409941
• SMILES: c1(=O)[nH]c2c(o1)cc(S)cc2
• Canonical SMILES: Sc1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C7H5NO2S/c9-7-8-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H,8,9)
• InChIKey: UXLKVBHYQPWICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-sulfanyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-sulfanyl-3H-1,3-benzoxazol-2-one
• Synonyms: 6-sulfanyl-2,3-dihydro-1,3-benzoxazol-2-one

Database IDs

• MDL Number: MFCD11102945
• PubChem SID: 164323857
• PubChem CID: 43140027

CALCULATED PROPERTIES

• Acid pKa: 5.525508
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1514486
• LogD (pH = 7.4): 0.124395564
• Log P: 1.4248338
• Molar Refractivity: 44.274 cm^3
• Polarizability: 16.372284 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.551

Product Information

• Purity: 95%