2,2-dimethyl-1λ4,4-thiomorpholin-1-one

• ChemBase ID: 237139
• Molecular Formular: C6H13NOS
• Molecular Mass: 147.23852
• Monoisotopic Mass: 147.07178504
• SMILES: S1(=O)C(CNCC1)(C)C
• Canonical SMILES: O=S1CCNCC1(C)C
• InChI: InChI=1S/C6H13NOS/c1-6(2)5-7-3-4-9(6)8/h7H,3-5H2,1-2H3
• InChIKey: BUXUIHPTHLOVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1λ^4,4-thiomorpholin-1-one
• IUPAC Traditional name: 2,2-dimethyl-1λ^4,4-thiomorpholin-1-one
• Synonyms: 2,2-dimethylthiomorpholine 1-oxide

Database IDs

• MDL Number: MFCD22369897
• PubChem SID: 164293049
• PubChem CID: 20150227

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0160763
• LogD (pH = 7.4): -1.2872852
• Log P: -0.63788545
• Molar Refractivity: 40.537 cm^3
• Polarizability: 16.194601 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.252

Product Information

• Purity: 95%