2,6-dimethyl-1λ6,4-thiomorpholine-1,1-dione

• ChemBase ID: 264624
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: S1(=O)(=O)C(CNCC1C)C
• Canonical SMILES: CC1CNCC(S1(=O)=O)C
• InChI: InChI=1S/C6H13NO2S/c1-5-3-7-4-6(2)10(5,8)9/h5-7H,3-4H2,1-2H3
• InChIKey: IVAHBNJMLRBLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21643153
• PubChem SID: 164320534
• PubChem CID: 61795481

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7578109
• LogD (pH = 7.4): -0.4020796
• Log P: -0.3949932
• Molar Refractivity: 39.3804 cm^3
• Polarizability: 16.779062 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.336

Product Information

• Purity: 95%