3-methyl-3-(methylamino)-1$l^{6}-thiolane-1,1-dione hydrochloride

• ChemBase ID: 31356
• Molecular Formular: C6H14ClNO2S
• Molecular Mass: 199.69886
• Monoisotopic Mass: 199.04337737
• SMILES: S1(=O)(=O)CC(CC1)(NC)C.Cl
• Canonical SMILES: CNC1(C)CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C6H13NO2S.ClH/c1-6(7-2)3-4-10(8,9)5-6;/h7H,3-5H2,1-2H3;1H
• InChIKey: KKOABHQEKCTCJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-(methylamino)-1$l^{6}-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-methyl-3-(methylamino)-1$l^{6}-thiolane-1,1-dione hydrochloride
• Synonyms: Methyl-(3-methyl-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-amine hydrochloride

Database IDs

• MDL Number: MFCD05885471
• PubChem SID: 160994663
• PubChem CID: 18559021

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false