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

• ChemBase ID: 269111
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: C(=Nc1cc2c(OCCCO2)cc1)=S
• Canonical SMILES: S=C=Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C10H9NO2S/c14-7-11-8-2-3-9-10(6-8)13-5-1-4-12-9/h2-3,6H,1,4-5H2
• InChIKey: ANICTJCZERDZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11131105
• PubChem SID: 164325021
• PubChem CID: 28394662

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5681615
• LogD (pH = 7.4): 2.5681634
• Log P: 2.5681634
• Molar Refractivity: 58.9437 cm^3
• Polarizability: 22.169706 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.546

Product Information

• Purity: 95%