3-[(methylamino)methyl]-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 277569
• Molecular Formular: C6H14ClNO2S
• Molecular Mass: 199.69886
• Monoisotopic Mass: 199.04337737
• SMILES: S1(=O)(=O)CC(CC1)CNC.Cl
• Canonical SMILES: CNCC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C6H13NO2S.ClH/c1-7-4-6-2-3-10(8,9)5-6;/h6-7H,2-5H2,1H3;1H
• InChIKey: YJLDYBXGWULOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylamino)methyl]-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-[(methylamino)methyl]-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: 3-[(methylamino)methyl]-1$l^{6}-thiolane-1,1-dione hydrochloride

Database IDs

• MDL Number: MFCD19982391
• PubChem SID: 164333479
• PubChem CID: 53536959

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.475788
• LogD (pH = 7.4): -3.4234061
• Log P: -1.2952464
• Molar Refractivity: 40.6416 cm^3
• Polarizability: 16.779062 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -2.206

Product Information

• Purity: 95%