3-phenyl-1λ6,4-thiomorpholine-1,1-dione

• ChemBase ID: 276110
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: S1(=O)(=O)CC(NCC1)c1ccccc1
• Canonical SMILES: O=S1(=O)CCNC(C1)c1ccccc1
• InChI: InChI=1S/C10H13NO2S/c12-14(13)7-6-11-10(8-14)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
• InChIKey: HJFOLVLLDKHEIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1λ^6,4-thiomorpholine-1,1-dione
• IUPAC Traditional name: 3-phenyl-1λ^6,4-thiomorpholine-1,1-dione
• Synonyms: 3-phenyl-1$l^{6},4-thiomorpholine-1,1-dione

Database IDs

• MDL Number: MFCD19382041
• PubChem SID: 164332020
• PubChem CID: 15665926

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17720181
• LogD (pH = 7.4): 0.2506962
• Log P: 0.25171852
• Molar Refractivity: 54.578 cm^3
• Polarizability: 22.661903 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.184

Product Information

• Purity: 95%