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

• ChemBase ID: 30039
• Molecular Formular: C5H12ClNO2S
• Molecular Mass: 185.67228
• Monoisotopic Mass: 185.02772731
• SMILES: S1(=O)(=O)CC(CC1)NC.Cl
• Canonical SMILES: CNC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C5H11NO2S.ClH/c1-6-5-2-3-9(7,8)4-5;/h5-6H,2-4H2,1H3;1H
• InChIKey: VCMVJUKSMDLDPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)-1$l^{6}-thiolane-1,1-dione hydrochloride; 3-(methylamino)-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-(methylamino)-1$l^{6}-thiolane-1,1-dione hydrochloride; 3-(methylamino)-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: (1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-methyl-amine hydrochloride; N-(1,1-dioxidotetrahydrothien-3-yl)-N-methylamine hydrochloride

Database IDs

• CAS Number: 53287-53-9
• MDL Number: MFCD00456571
• PubChem SID: 160993346
• PubChem CID: 2770817

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

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): -1.611

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl