5-hydroxy-2,3,4,5-tetrahydro-1λ6-benzothiepine-1,1-dione

• ChemBase ID: 114618
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: S1(=O)(=O)c2c(C(O)CCC1)cccc2
• Canonical SMILES: OC1CCCS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C10H12O3S/c11-9-5-3-7-14(12,13)10-6-2-1-4-8(9)10/h1-2,4,6,9,11H,3,5,7H2
• InChIKey: FSEYHWQLJZBUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2,3,4,5-tetrahydro-1λ^6-benzothiepine-1,1-dione
• IUPAC Traditional name: 5-hydroxy-2,3,4,5-tetrahydro-1λ^6-benzothiepine-1,1-dione
• Synonyms: 1,1-Dioxo-2,3,4,5-tetrahydro-1H-116-benzo[b]thiepin-5-ol

Database IDs

• CAS Number: 109821-96-7
• MDL Number: MFCD09283647
• PubChem SID: 162100628
• PubChem CID: 345959

CALCULATED PROPERTIES

• Acid pKa: 14.086648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6639584
• LogD (pH = 7.4): 0.66395825
• Log P: 0.6639584
• Molar Refractivity: 54.0057 cm^3
• Polarizability: 21.733381 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.09

Product Information

• Purity: 95+%