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

• ChemBase ID: 237373
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: S1(=O)(=O)C(CNCC1)(C)C
• Canonical SMILES: O=S1(=O)CCNCC1(C)C
• InChI: InChI=1S/C6H13NO2S/c1-6(2)5-7-3-4-10(6,8)9/h7H,3-5H2,1-2H3
• InChIKey: ACRRAKSSJSYUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20688451
• PubChem SID: 164293283
• PubChem CID: 67980490

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.538085
• Log P: -0.53099155
• Molar Refractivity: 39.5998 cm^3
• Polarizability: 16.779062 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8940541

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): -0.336

Product Information

• Purity: 95%