3-amino-4-(piperidin-1-yl)-1λ6-thiolane-1,1-dione dihydrochloride

• ChemBase ID: 268099
• Molecular Formular: C9H20Cl2N2O2S
• Molecular Mass: 291.2383
• Monoisotopic Mass: 290.06225425
• SMILES: S1(=O)(=O)CC(C(C1)N)N1CCCCC1.Cl.Cl
• Canonical SMILES: NC1CS(=O)(=O)CC1N1CCCCC1.Cl.Cl
• InChI: InChI=1S/C9H18N2O2S.2ClH/c10-8-6-14(12,13)7-9(8)11-4-2-1-3-5-11;;/h8-9H,1-7,10H2;2*1H
• InChIKey: SDKNFYXNZAEMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547719
• PubChem SID: 164324009
• PubChem CID: 47003219

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4247196
• LogD (pH = 7.4): -1.5872386
• Log P: -0.97655725
• Molar Refractivity: 55.0221 cm^3
• Polarizability: 23.091864 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): -0.269

Product Information

• Purity: 95%