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

• ChemBase ID: 251969
• Molecular Formular: C9H8ClNOS
• Molecular Mass: 213.68392
• Monoisotopic Mass: 213.00151256
• SMILES: C1(=O)Nc2c(SC1CCl)cccc2
• Canonical SMILES: ClCC1Sc2ccccc2NC1=O
• InChI: InChI=1S/C9H8ClNOS/c10-5-8-9(12)11-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,11,12)
• InChIKey: XDCANWZDLUKZCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 2-(chloromethyl)-2,4-dihydro-1,4-benzothiazin-3-one
• Synonyms: 2-(chloromethyl)-2H-1,4-benzothiazin-3(4H)-one

Database IDs

• CAS Number: 139331-42-3
• MDL Number: MFCD07838469
• PubChem SID: 164307879
• PubChem CID: 13784625

CALCULATED PROPERTIES

• Acid pKa: 12.540375
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1056147
• LogD (pH = 7.4): 2.1056116
• Log P: 2.1056147
• Molar Refractivity: 56.357 cm^3
• Polarizability: 21.208347 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.859

Product Information

• Purity: 95%