4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,3-thiazol-2-one

• ChemBase ID: 263794
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: [nH]1c(csc1=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=c1scc([nH]1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H9NO3S/c13-11-12-8(6-16-11)7-1-2-9-10(5-7)15-4-3-14-9/h1-2,5-6H,3-4H2,(H,12,13)
• InChIKey: FKDJRMBJHXFWHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,3-thiazol-2-one
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3H-1,3-thiazol-2-one
• Synonyms: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,3-thiazol-2-one

Database IDs

• MDL Number: MFCD08446724
• PubChem SID: 164319704
• PubChem CID: 43286786

CALCULATED PROPERTIES

• Acid pKa: 10.175035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1770383
• LogD (pH = 7.4): 1.1764011
• Log P: 1.1770464
• Molar Refractivity: 61.572 cm^3
• Polarizability: 23.593458 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.196

Product Information

• Purity: 95%