4-(piperidin-4-yl)-1λ6,4-thiomorpholine-1,1-dione dihydrochloride

• ChemBase ID: 248126
• Molecular Formular: C9H20Cl2N2O2S
• Molecular Mass: 291.2383
• Monoisotopic Mass: 290.06225425
• SMILES: S1(=O)(=O)CCN(CC1)C1CCNCC1.Cl.Cl
• Canonical SMILES: O=S1(=O)CCN(CC1)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C9H18N2O2S.2ClH/c12-14(13)7-5-11(6-8-14)9-1-3-10-4-2-9;;/h9-10H,1-8H2;2*1H
• InChIKey: TUOGZOALMDFMOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22581548
• PubChem SID: 164304036
• PubChem CID: 71758395

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.726405
• LogD (pH = 7.4): -4.0420027
• Log P: -1.5057155
• Molar Refractivity: 55.7463 cm^3
• Polarizability: 23.091864 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -1.396

Product Information

• Purity: 95%