3-(2,5-dimethylfuran-3-yl)-1λ6,4-thiomorpholine-1,1-dione

• ChemBase ID: 276888
• Molecular Formular: C10H15NO3S
• Molecular Mass: 229.296
• Monoisotopic Mass: 229.07726435
• SMILES: S1(=O)(=O)CC(c2c(oc(c2)C)C)NCC1
• Canonical SMILES: Cc1oc(cc1C1NCCS(=O)(=O)C1)C
• InChI: InChI=1S/C10H15NO3S/c1-7-5-9(8(2)14-7)10-6-15(12,13)4-3-11-10/h5,10-11H,3-4,6H2,1-2H3
• InChIKey: SWRJVJKQNMHTKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylfuran-3-yl)-1λ^6,4-thiomorpholine-1,1-dione
• IUPAC Traditional name: 3-(2,5-dimethylfuran-3-yl)-1λ^6,4-thiomorpholine-1,1-dione
• Synonyms: 3-(2,5-dimethylfuran-3-yl)-1$l^{6},4-thiomorpholine-1,1-dione

Database IDs

• MDL Number: MFCD19382324
• PubChem SID: 164332798
• PubChem CID: 54594406

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23621121
• LogD (pH = 7.4): -0.20926787
• Log P: -0.20891331
• Molar Refractivity: 57.3908 cm^3
• Polarizability: 23.099438 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.308

Product Information

• Purity: 95%