4-(2-oxocyclohexyl)-1λ6,4-thiomorpholine-1,1-dione

• ChemBase ID: 238276
• Molecular Formular: C10H17NO3S
• Molecular Mass: 231.31188
• Monoisotopic Mass: 231.09291441
• SMILES: S1(=O)(=O)CCN(C2C(=O)CCCC2)CC1
• Canonical SMILES: O=C1CCCCC1N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C10H17NO3S/c12-10-4-2-1-3-9(10)11-5-7-15(13,14)8-6-11/h9H,1-8H2
• InChIKey: ZMKBECGEGSGOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12061112
• PubChem SID: 164294186
• PubChem CID: 43797017

CALCULATED PROPERTIES

• Acid pKa: 19.366573
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.014072067
• LogD (pH = 7.4): -0.013772141
• Log P: -0.013768316
• Molar Refractivity: 57.0682 cm^3
• Polarizability: 23.50742 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): -0.054

Product Information

• Purity: 95%