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

• ChemBase ID: 114619
• Molecular Formular: C11H14O3S
• Molecular Mass: 226.29206
• Monoisotopic Mass: 226.06636531
• SMILES: S1(=O)(=O)c2c(cc(cc2)C)C(O)CCC1
• Canonical SMILES: Cc1ccc2c(c1)C(O)CCCS2(=O)=O
• InChI: InChI=1S/C11H14O3S/c1-8-4-5-11-9(7-8)10(12)3-2-6-15(11,13)14/h4-5,7,10,12H,2-3,6H2,1H3
• InChIKey: ATXCOEMGBKEFOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1λ^6-benzothiepine-1,1-dione
• IUPAC Traditional name: 5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1λ^6-benzothiepine-1,1-dione
• Synonyms: 7-Methyl-2,3,4,5-tetrahydro-1-benzothiepin-5-ol 1,1-dioxide

Database IDs

• MDL Number: MFCD09283623
• PubChem SID: 162100016
• PubChem CID: 16300218

CALCULATED PROPERTIES

• Acid pKa: 14.117414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1773797
• LogD (pH = 7.4): 1.1773796
• Log P: 1.1773797
• Molar Refractivity: 59.0469 cm^3
• Polarizability: 23.493408 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.568

Product Information

• Purity: 95+%