4-(4-aminopiperidin-1-yl)-1$l^{4}-thian-1-one dihydrochloride

• ChemBase ID: 55161
• Molecular Formular: C10H22Cl2N2OS
• Molecular Mass: 289.26548
• Monoisotopic Mass: 288.08298969
• SMILES: C1C(CCN(C1)C1CCS(=O)CC1)N.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)C1CCS(=O)CC1.Cl.Cl
• InChI: InChI=1S/C10H20N2OS.2ClH/c11-9-1-5-12(6-2-9)10-3-7-14(13)8-4-10;;/h9-10H,1-8,11H2;2*1H
• InChIKey: SRDUCVLWPRLXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminopiperidin-1-yl)-1$l^{4}-thian-1-one dihydrochloride
• IUPAC Traditional name: 4-(4-aminopiperidin-1-yl)-1$l^{4}-thian-1-one dihydrochloride
• Synonyms: 1-(1-Oxidotetrahydro-2H-thiopyran-4-yl)piperidin-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD13461778
• PubChem SID: 162059924
• PubChem CID: 56773491

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.929161
• LogD (pH = 7.4): -4.8457694
• Log P: -1.8655033
• Molar Refractivity: 61.5027 cm^3
• Polarizability: 24.35802 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false