3-hydroxy-4-(methylamino)-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 121616
• Molecular Formular: C5H12ClNO3S
• Molecular Mass: 201.67168
• Monoisotopic Mass: 201.02264193
• SMILES: S1(=O)(=O)CC(C(C1)O)NC.Cl
• Canonical SMILES: CNC1CS(=O)(=O)CC1O.Cl
• InChI: InChI=1S/C5H11NO3S.ClH/c1-6-4-2-10(8,9)3-5(4)7;/h4-7H,2-3H2,1H3;1H
• InChIKey: QPVXHDPZGACQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-(methylamino)-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-hydroxy-4-(methylamino)-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: 3-hydroxy-4-(methylamino)tetrahydrothiophene 1,1-dioxide hydrochloride

Database IDs

• PubChem SID: 162215969
• PubChem CID: 16244796

CALCULATED PROPERTIES

• Acid pKa: 13.7211895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.6313596
• LogD (pH = 7.4): -2.8977642
• Log P: -2.1030896
• Molar Refractivity: 35.9279 cm^3
• Polarizability: 15.625849 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl