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

• ChemBase ID: 276889
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: S1(=O)(=O)CC(c2oc(cc2)C)NCC1
• Canonical SMILES: Cc1ccc(o1)C1NCCS(=O)(=O)C1
• InChI: InChI=1S/C9H13NO3S/c1-7-2-3-9(13-7)8-6-14(11,12)5-4-10-8/h2-3,8,10H,4-6H2,1H3
• InChIKey: REJZURMMYILMLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382325
• PubChem SID: 164332799
• PubChem CID: 54594407

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4950022
• LogD (pH = 7.4): -0.48855633
• Log P: -0.4884735
• Molar Refractivity: 52.1186 cm^3
• Polarizability: 21.343409 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): -0.141

Product Information

• Purity: 95%