7-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine-1,1,5-trione

• ChemBase ID: 254474
• Molecular Formular: C11H12O3S
• Molecular Mass: 224.27618
• Monoisotopic Mass: 224.05071524
• SMILES: S1(=O)(=O)c2c(C(=O)CCC1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)C(=O)CCCS2(=O)=O
• InChI: InChI=1S/C11H12O3S/c1-8-4-5-11-9(7-8)10(12)3-2-6-15(11,13)14/h4-5,7H,2-3,6H2,1H3
• InChIKey: GQZWMWGFIXEKHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2,3,4,5-tetrahydro-1λ^6-benzothiepine-1,1,5-trione
• IUPAC Traditional name: 7-methyl-3,4-dihydro-2H-1λ^6-benzothiepine-1,1,5-trione
• Synonyms: 7-methyl-3,4-dihydro-1-benzothiepin-5(2H)-one 1,1-dioxide

Database IDs

• MDL Number: MFCD09283637
• PubChem SID: 164310384
• PubChem CID: 16300284

CALCULATED PROPERTIES

• Acid pKa: 14.491438
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2638154
• LogD (pH = 7.4): 1.2638154
• Log P: 1.2638154
• Molar Refractivity: 58.3179 cm^3
• Polarizability: 22.938854 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.932

Product Information

• Purity: 95%