1λ4,4-thiomorpholine-1,3-dione

• ChemBase ID: 243947
• Molecular Formular: C4H7NO2S
• Molecular Mass: 133.16888
• Monoisotopic Mass: 133.01974947
• SMILES: S1(=O)CC(=O)NCC1
• Canonical SMILES: O=S1CCNC(=O)C1
• InChI: InChI=1S/C4H7NO2S/c6-4-3-8(7)2-1-5-4/h1-3H2,(H,5,6)
• InChIKey: PTNKLPDOKOAQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13188484
• PubChem SID: 164299857
• PubChem CID: 21249162

CALCULATED PROPERTIES

• Acid pKa: 8.85345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0761092
• LogD (pH = 7.4): -2.0909204
• Log P: -2.075917
• Molar Refractivity: 31.5591 cm^3
• Polarizability: 12.280891 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -1.455

Product Information

• Purity: 95%