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

• ChemBase ID: 113429
• Molecular Formular: C5H11NO2S
• Molecular Mass: 149.21134
• Monoisotopic Mass: 149.0510496
• SMILES: S1(=O)(=O)CC(CC1)NC
• Canonical SMILES: CNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C5H11NO2S/c1-6-5-2-3-9(7,8)4-5/h5-6H,2-4H2,1H3
• InChIKey: MGNJNMNVFHVRHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(methylamino)-1λ^6-thiolane-1,1-dione
• Synonyms: N-Methyltetrahydrothiophen-3-amine 1,1-dioxide hydrochloride; (1,1-Dioxidotetrahydro-3-thienyl)methylamine; 3-(methylamino)tetrahydrothiophene 1,1-dioxide

Database IDs

• CAS Number: 51070-55-4
• MDL Number: MFCD00053546; MFCD00456571
• PubChem SID: 162097904
• PubChem CID: 2736805

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.304271
• LogD (pH = 7.4): -2.6798174
• Log P: -1.4127948
• Molar Refractivity: 35.2444 cm^3
• Polarizability: 14.948934 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.73

Product Information

• Purity: 95+%
• Salt Data: HCl