4-(furan-2-ylmethyl)-1λ6,4-thiomorpholine-1,1-dione

• ChemBase ID: 81391
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: S1(=O)(=O)CCN(CC1)Cc1ccco1
• Canonical SMILES: O=S1(=O)CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C9H13NO3S/c11-14(12)6-3-10(4-7-14)8-9-2-1-5-13-9/h1-2,5H,3-4,6-8H2
• InChIKey: AEOGPIJVSQTAII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-1λ^6,4-thiomorpholine-1,1-dione; 4-(furan-2-ylmethyl)-1$l^{6},4-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-1λ^6,4-thiomorpholine-1,1-dione; 4-(furan-2-ylmethyl)-1$l^{6},4-thiomorpholine-1,1-dione
• Synonyms: 4-(2-furylmethyl)-1lambda~6~,4-thiazinane-1,1-dione

Database IDs

• CAS Number: 79206-94-3
• MDL Number: MFCD00085091
• PubChem SID: 162068510
• PubChem CID: 318460

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.36555564
• LogD (pH = 7.4): -0.36476406
• Log P: -0.36475396
• Molar Refractivity: 52.5934 cm^3
• Polarizability: 21.41639 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%