3-amino-3-methyl-1λ6-thiolane-1,1-dione

• ChemBase ID: 113535
• Molecular Formular: C5H11NO2S
• Molecular Mass: 149.21134
• Monoisotopic Mass: 149.0510496
• SMILES: S1(=O)(=O)CC(CC1)(N)C
• Canonical SMILES: CC1(N)CCS(=O)(=O)C1
• InChI: InChI=1S/C5H11NO2S/c1-5(6)2-3-9(7,8)4-5/h2-4,6H2,1H3
• InChIKey: QDUADYISMMMVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-methyl-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-amino-3-methyl-1λ^6-thiolane-1,1-dione
• Synonyms: (3-Methyl-1,1-dioxidotetrahydro-3-thienyl)amine hydrochloride; (3-Methyl-1,1-dioxidotetrahydro-3-thienyl)amine; 3-amino-3-methyl-1$l^{6}-thiolane-1,1-dione

Database IDs

• CAS Number: 151775-02-9
• MDL Number: MFCD00456649; MFCD00466650
• PubChem SID: 162098012
• PubChem CID: 2772116

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.407327
• LogD (pH = 7.4): -2.9636931
• Log P: -1.5647986
• Molar Refractivity: 35.108 cm^3
• Polarizability: 14.948934 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Partition Coefficient: 0.246; -0.848
• Hydrophobicity(logP): -1.378

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl