4-(piperazin-1-yl)-1$l^{6}-thiane-1,1-dione dihydrochloride

• ChemBase ID: 55158
• Molecular Formular: C9H20Cl2N2O2S
• Molecular Mass: 291.2383
• Monoisotopic Mass: 290.06225425
• SMILES: C1NCCN(C1)C1CCS(=O)(=O)CC1.Cl.Cl
• Canonical SMILES: O=S1(=O)CCC(CC1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C9H18N2O2S.2ClH/c12-14(13)7-1-9(2-8-14)11-5-3-10-4-6-11;;/h9-10H,1-8H2;2*1H
• InChIKey: IDXMINCFYOKNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)-1$l^{6}-thiane-1,1-dione dihydrochloride
• IUPAC Traditional name: 4-(piperazin-1-yl)-1$l^{6}-thiane-1,1-dione dihydrochloride
• Synonyms: 1-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-piperazine dihydrochloride

Database IDs

• MDL Number: MFCD13461776
• PubChem SID: 162059921
• PubChem CID: 56773490

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.5686045
• LogD (pH = 7.4): -3.124388
• Log P: -1.5057155
• Molar Refractivity: 56.5735 cm^3
• Polarizability: 23.091864 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false