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

• ChemBase ID: 277852
• Molecular Formular: C5H11NO2S
• Molecular Mass: 149.21134
• Monoisotopic Mass: 149.0510496
• SMILES: S1(=O)(=O)CC(NCC1)C
• Canonical SMILES: CC1NCCS(=O)(=O)C1
• InChI: InChI=1S/C5H11NO2S/c1-5-4-9(7,8)3-2-6-5/h5-6H,2-4H2,1H3
• InChIKey: QLCHHQQTWDDARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19219261
• PubChem SID: 164333762
• PubChem CID: 14953855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3465021
• LogD (pH = 7.4): -1.1197609
• Log P: -1.1159467
• Molar Refractivity: 34.714 cm^3
• Polarizability: 14.948934 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.855

Product Information

• Purity: 95%