3,4-dihydro-2H-1λ4,4-benzothiazin-1-one

• ChemBase ID: 252690
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: S1(=O)c2c(NCC1)cccc2
• Canonical SMILES: O=S1CCNc2c1cccc2
• InChI: InChI=1S/C8H9NOS/c10-11-6-5-9-7-3-1-2-4-8(7)11/h1-4,9H,5-6H2
• InChIKey: ANRVBXAHQOMRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1λ^4,4-benzothiazin-1-one
• IUPAC Traditional name: 3,4-dihydro-2H-1λ^4,4-benzothiazin-1-one
• Synonyms: 3,4-dihydro-2H-1,4-benzothiazine 1-oxide

Database IDs

• MDL Number: MFCD08444492
• PubChem SID: 164308600
• PubChem CID: 16227383

CALCULATED PROPERTIES

• Acid pKa: 12.242663
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16010278
• LogD (pH = 7.4): 0.16009693
• Log P: 0.16010286
• Molar Refractivity: 48.727 cm^3
• Polarizability: 18.017103 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 0.74

Product Information

• Purity: 95%