6-chloro-7-sulfanyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 235532
• Molecular Formular: C8H6ClNO2S
• Molecular Mass: 215.65674
• Monoisotopic Mass: 214.98077712
• SMILES: N1c2c(cc(c(c2)Cl)S)OCC1=O
• Canonical SMILES: O=C1COc2c(N1)cc(c(c2)S)Cl
• InChI: InChI=1S/C8H6ClNO2S/c9-4-1-5-6(2-7(4)13)12-3-8(11)10-5/h1-2,13H,3H2,(H,10,11)
• InChIKey: KRPTWMSEPHUJCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-sulfanyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-chloro-7-sulfanyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-chloro-7-sulfanyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• MDL Number: MFCD11206319
• PubChem SID: 164291442
• PubChem CID: 43152967

CALCULATED PROPERTIES

• Acid pKa: 5.12737
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.962508
• LogD (pH = 7.4): 0.08114076
• Log P: 1.4518658
• Molar Refractivity: 53.6397 cm^3
• Polarizability: 20.14463 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 2.197

Product Information

• Purity: 95%