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

• ChemBase ID: 242794
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: S1(=O)(=O)c2c([C@@H](O)CCC1)cccc2
• Canonical SMILES: O[C@H]1CCCS(=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/t9-/m0/s1
• InChIKey: FSEYHWQLJZBUCB-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-hydroxy-2,3,4,5-tetrahydro-1λ^6-benzothiepine-1,1-dione
• IUPAC Traditional name: (5S)-5-hydroxy-2,3,4,5-tetrahydro-1λ^6-benzothiepine-1,1-dione
• Synonyms: (5S)-5-hydroxy-2,3,4,5-tetrahydro-1$l^{6}-benzothiepine-1,1-dione

Database IDs

• MDL Number: MFCD22578518
• PubChem SID: 164298704
• PubChem CID: 40559816

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

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): -0.033

Product Information

• Purity: 95%