3-[(2-hydroxyethyl)amino]-3-methyl-1$l^{6}-thiolane-1,1-dione hydrochloride

• ChemBase ID: 12457
• Molecular Formular: C7H16ClNO3S
• Molecular Mass: 229.72484
• Monoisotopic Mass: 229.05394206
• SMILES: C1C(CS(=O)(=O)C1)(C)NCCO.Cl
• Canonical SMILES: OCCNC1(C)CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C7H15NO3S.ClH/c1-7(8-3-4-9)2-5-12(10,11)6-7;/h8-9H,2-6H2,1H3;1H
• InChIKey: PBFKIWDWQINJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)amino]-3-methyl-1$l^{6}-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-[(2-hydroxyethyl)amino]-3-methyl-1$l^{6}-thiolane-1,1-dione hydrochloride
• Synonyms: 2-(3-Methyl-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ylamino)-ethanol hydrochloride

Database IDs

• MDL Number: MFCD06801030
• PubChem SID: 160975764
• PubChem CID: 45074794

CALCULATED PROPERTIES

• Acid pKa: 15.601177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.4613075
• LogD (pH = 7.4): -2.7389567
• Log P: -1.8223202
• Molar Refractivity: 46.1749 cm^3
• Polarizability: 19.272625 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false