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

• ChemBase ID: 249408
• Molecular Formular: C8H18Cl2N2O2S
• Molecular Mass: 277.21172
• Monoisotopic Mass: 276.04660419
• SMILES: S1(=O)(=O)CC(N2CCNCC2)CC1.Cl.Cl
• Canonical SMILES: O=S1(=O)CCC(C1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C8H16N2O2S.2ClH/c11-13(12)6-1-8(7-13)10-4-2-9-3-5-10;;/h8-9H,1-7H2;2*1H
• InChIKey: HQSKULSOPQPFDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)-1λ^6-thiolane-1,1-dione dihydrochloride
• IUPAC Traditional name: 3-(piperazin-1-yl)-1λ^6-thiolane-1,1-dione dihydrochloride
• Synonyms: 1-(1,1-dioxidotetrahydrothien-3-yl)piperazine dihydrochloride

Database IDs

• MDL Number: MFCD06671264
• PubChem SID: 164305318
• PubChem CID: 16248271

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.6239705
• LogD (pH = 7.4): -3.180714
• Log P: -1.5656753
• Molar Refractivity: 51.2945 cm^3
• Polarizability: 21.257298 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -1.835

Product Information

• Purity: 95%
• Salt Data: 2HCl