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

• ChemBase ID: 265505
• Molecular Formular: C10H10O3S
• Molecular Mass: 210.2496
• Monoisotopic Mass: 210.03506518
• SMILES: S1(=O)(=O)c2c(C(=O)CCC1)cccc2
• Canonical SMILES: O=C1CCCS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C10H10O3S/c11-9-5-3-7-14(12,13)10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2
• InChIKey: UWJFARZPXSHTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1λ^6-benzothiepine-1,1,5-trione
• IUPAC Traditional name: 3,4-dihydro-2H-1λ^6-benzothiepine-1,1,5-trione
• Synonyms: 2,3,4,5-tetrahydro-1$l^{6}-benzothiepine-1,1,5-trione

Database IDs

• MDL Number: MFCD00461295
• PubChem SID: 164321415
• PubChem CID: 774902

CALCULATED PROPERTIES

• Acid pKa: 14.470463
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.75039405
• LogD (pH = 7.4): 0.75039405
• Log P: 0.75039405
• Molar Refractivity: 53.2767 cm^3
• Polarizability: 21.179506 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.433

Product Information

• Purity: 95%