6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 9568
• Molecular Formular: C9H6F3NOS
• Molecular Mass: 233.2102496
• Monoisotopic Mass: 233.01221948
• SMILES: c1c(cc2c(c1)SCC(=O)N2)C(F)(F)F
• Canonical SMILES: O=C1CSc2c(N1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H6F3NOS/c10-9(11,12)5-1-2-7-6(3-5)13-8(14)4-15-7/h1-3H,4H2,(H,13,14)
• InChIKey: CDCYQWJTDZXFCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 6-(trifluoromethyl)-2,4-dihydro-1,4-benzothiazin-3-one
• Synonyms: 2,3-Dihydro-6-(trifluoromethyl)benzo[1,4]-thiazin-3-one; 2,3-Dihydro-6-(trifluoromethyl)benzo[1,4]-thiazin-3-one 97%

Database IDs

• CAS Number: 716-82-5
• MDL Number: MFCD00178754
• PubChem SID: 160972875
• PubChem CID: 2737092

CALCULATED PROPERTIES

• Acid pKa: 12.553306
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1070168
• LogD (pH = 7.4): 2.107014
• Log P: 2.107017
• Molar Refractivity: 53.2421 cm^3
• Polarizability: 18.772486 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-194°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%