6-sulfanyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 253372
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: N1c2c(OCC1=O)ccc(c2)S
• Canonical SMILES: Sc1cc2NC(=O)COc2cc1
• InChI: InChI=1S/C8H7NO2S/c10-8-4-11-7-2-1-5(12)3-6(7)9-8/h1-3,12H,4H2,(H,9,10)
• InChIKey: TZLHASRVPHEHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-sulfanyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-sulfanyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-mercapto-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 56077-77-1
• MDL Number: MFCD08445160
• PubChem SID: 164309282
• PubChem CID: 16227789

CALCULATED PROPERTIES

• Acid pKa: 5.7846665
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.67457575
• LogD (pH = 7.4): -0.37214562
• Log P: 0.8478211
• Molar Refractivity: 48.8349 cm^3
• Polarizability: 18.21146 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 1.29

Product Information

• Purity: 95%