3,4-dihydro-2H-1,5-benzodioxepine-7-thiol

• ChemBase ID: 238738
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: c12cc(S)ccc1OCCCO2
• Canonical SMILES: Sc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C9H10O2S/c12-7-2-3-8-9(6-7)11-5-1-4-10-8/h2-3,6,12H,1,4-5H2
• InChIKey: XBLKRYDMZYKNFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,5-benzodioxepine-7-thiol
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepine-7-thiol
• Synonyms: 3,4-dihydro-2H-1,5-benzodioxepine-7-thiol

Database IDs

• MDL Number: MFCD06355957
• PubChem SID: 164294648
• PubChem CID: 3556879

CALCULATED PROPERTIES

• Acid pKa: 5.9224753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5063967
• LogD (pH = 7.4): 0.47522205
• Log P: 1.6395452
• Molar Refractivity: 49.8906 cm^3
• Polarizability: 19.515959 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 2.614

Product Information

• Purity: 95%