3-methyl-3-(methylamino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 113674
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: S1(=O)(=O)CC(CC1)(NC)C
• Canonical SMILES: CNC1(C)CCS(=O)(=O)C1
• InChI: InChI=1S/C6H13NO2S/c1-6(7-2)3-4-10(8,9)5-6/h7H,3-5H2,1-2H3
• InChIKey: BCKXDHUGBHITAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-(methylamino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-methyl-3-(methylamino)-1λ^6-thiolane-1,1-dione
• Synonyms: N,3-dimethyltetrahydro-3-thiophenamine 1,1-dioxide; N,3-Dimethyltetrahydrothiophen-3-amine 1,1-dioxide hydrochloride; Methyl(3-methyl-1,1-dioxidotetrahydro-3-thienyl)amine hydrochloride

Database IDs

• MDL Number: MFCD05885471; MFCD00466651
• PubChem SID: 162098988
• PubChem CID: 3113017

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0664535
• LogD (pH = 7.4): -2.4749997
• Log P: -1.1322182
• Molar Refractivity: 39.8826 cm^3
• Polarizability: 16.779062 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.323

Product Information

• Purity: 95+%
• Salt Data: HCl