3-hydroxy-4-(piperazin-1-yl)-1λ6-thiolane-1,1-dione dihydrochloride

• ChemBase ID: 266877
• Molecular Formular: C8H18Cl2N2O3S
• Molecular Mass: 293.21112
• Monoisotopic Mass: 292.04151881
• SMILES: S1(=O)(=O)CC(C(C1)O)N1CCNCC1.Cl.Cl
• Canonical SMILES: OC1CS(=O)(=O)CC1N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C8H16N2O3S.2ClH/c11-8-6-14(12,13)5-7(8)10-3-1-9-2-4-10;;/h7-9,11H,1-6H2;2*1H
• InChIKey: JMCLJEPUZAFCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-(piperazin-1-yl)-1λ^6-thiolane-1,1-dione dihydrochloride
• IUPAC Traditional name: 3-hydroxy-4-(piperazin-1-yl)-1λ^6-thiolane-1,1-dione dihydrochloride
• Synonyms: 3-hydroxy-4-(piperazin-1-yl)-1$l^{6}-thiolane-1,1-dione dihydrochloride

Database IDs

• MDL Number: MFCD16040082
• PubChem SID: 164322787
• PubChem CID: 47002857

CALCULATED PROPERTIES

• Acid pKa: 13.713246
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.3125772
• LogD (pH = 7.4): -3.8695917
• Log P: -2.25597
• Molar Refractivity: 51.978 cm^3
• Polarizability: 21.918074 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): -1.942

Product Information

• Purity: 95%