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

• ChemBase ID: 91332
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: N1c2ccccc2SCC1=O
• Canonical SMILES: O=C1CSc2c(N1)cccc2
• InChI: InChI=1S/C8H7NOS/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)
• InChIKey: GTFMIJNXNMDHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 2,4-dihydro-1,4-benzothiazin-3-one
• Synonyms: 3,4-Dihydro-3-oxo-2H-1,4-benzothiazine; 2H-1,4-Benzothiazin-3-(4H)-one 98%; 2H-1,4-Benzothiazin-3(4H)-one; 2H-Benzo[b][1,4]thiazin-3(4H)-one; (2H)1,4-Benzothiazin-3(4H)-one; 3,4-dihydro-2H-1,4-benzothiazin-3-one; 2H-1,4-苯并噻嗪-3(4H)-酮; (2H)1,4-苯并噻嗪-3(4H)-酮

Database IDs

• CAS Number: 5325-20-2
• EC Number: 226-197-5
• MDL Number: MFCD00006698
• Beilstein Number: 131642
• PubChem SID: 24850495; 162078036
• PubChem CID: 21396

CALCULATED PROPERTIES

• Acid pKa: 12.708569
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2291684
• LogD (pH = 7.4): 1.2291664
• Log P: 1.2291684
• Molar Refractivity: 47.2684 cm^3
• Polarizability: 17.524868 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C; 176-178 °C(lit.); 176-178°C; 176-178°C
• Hydrophobicity(logP): 1.277

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 95%; 95+%; 97%; 99%
• Empirical Formula (Hill Notation): C8H7NOS

DETAILS

Sigma Aldrich - 175277

Packaging
25 g in glass bottle