7-ethoxy-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 229108
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: N1c2c(SCC1=O)cc(cc2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)SCC(=O)N2
• InChI: InChI=1S/C10H11NO2S/c1-2-13-7-3-4-8-9(5-7)14-6-10(12)11-8/h3-5H,2,6H2,1H3,(H,11,12)
• InChIKey: UYUUNYNVHRTORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 7-ethoxy-2,4-dihydro-1,4-benzothiazin-3-one
• Synonyms: 7-Ethoxy-4H-benzo[1,4]thiazin-3-one

Database IDs

• CAS Number: 71387-69-4
• MDL Number: MFCD00570564
• PubChem SID: 164285018
• PubChem CID: 768468

CALCULATED PROPERTIES

• Acid pKa: 13.07958
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4283051
• LogD (pH = 7.4): 1.4283043
• Log P: 1.4283051
• Molar Refractivity: 58.4802 cm^3
• Polarizability: 21.891346 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.892

Product Information

• Purity: 95%