2,3-dimethyl-1λ6,4-thiomorpholine-1,1-dione

• ChemBase ID: 276906
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: S1(=O)(=O)C(C(NCC1)C)C
• Canonical SMILES: CC1NCCS(=O)(=O)C1C
• InChI: InChI=1S/C6H13NO2S/c1-5-6(2)10(8,9)4-3-7-5/h5-7H,3-4H2,1-2H3
• InChIKey: BDADQSVSMQYUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-1λ^6,4-thiomorpholine-1,1-dione
• IUPAC Traditional name: 2,3-dimethyl-1λ^6,4-thiomorpholine-1,1-dione
• Synonyms: 2,3-dimethyl-1$l^{6},4-thiomorpholine-1,1-dione

Database IDs

• MDL Number: MFCD19686269
• PubChem SID: 164332816
• PubChem CID: 53619942

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8566222
• LogD (pH = 7.4): -0.5528301
• Log P: -0.5471824
• Molar Refractivity: 39.2566 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%