3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase ID: 242685
• Molecular Formular: C10H11NOS
• Molecular Mass: 193.26544
• Monoisotopic Mass: 193.05613498
• SMILES: N1C(=O)C(CSc2c1cccc2)C
• Canonical SMILES: O=C1Nc2ccccc2SCC1C
• InChI: InChI=1S/C10H11NOS/c1-7-6-13-9-5-3-2-4-8(9)11-10(7)12/h2-5,7H,6H2,1H3,(H,11,12)
• InChIKey: SQVZWOGDKSYYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC Traditional name: 3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
• Synonyms: 3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

Database IDs

• MDL Number: MFCD22566084
• PubChem SID: 164298595
• PubChem CID: 12629210

CALCULATED PROPERTIES

• Acid pKa: 12.989516
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2167234
• LogD (pH = 7.4): 2.2167222
• Log P: 2.2167234
• Molar Refractivity: 56.4439 cm^3
• Polarizability: 21.206343 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.155

Product Information

• Purity: 95%