2-(2,5-dichlorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase ID: 42283
• Molecular Formular: C15H11Cl2NOS
• Molecular Mass: 324.22494
• Monoisotopic Mass: 322.99384034
• SMILES: C1(Sc2c(NC(=O)C1)cccc2)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: O=C1Nc2ccccc2SC(C1)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C15H11Cl2NOS/c16-9-5-6-11(17)10(7-9)14-8-15(19)18-12-3-1-2-4-13(12)20-14/h1-7,14H,8H2,(H,18,19)
• InChIKey: JQVCRDQHPXBUGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dichlorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC Traditional name: 2-(2,5-dichlorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
• Synonyms: 2-(2,5-Dichlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

Database IDs

• MDL Number: MFCD08056665
• PubChem SID: 162047046
• PubChem CID: 18526035

CALCULATED PROPERTIES

• Acid pKa: 13.062403
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5622888
• LogD (pH = 7.4): 4.562288
• Log P: 4.5622888
• Molar Refractivity: 85.811 cm^3
• Polarizability: 32.70383 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235 °C; 233-235°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%