1-(thian-4-yl)piperidin-4-amine dihydrochloride

• ChemBase ID: 55132
• Molecular Formular: C10H22Cl2N2S
• Molecular Mass: 273.26608
• Monoisotopic Mass: 272.08807507
• SMILES: S1CCC(CC1)N1CCC(CC1)N.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)C1CCSCC1.Cl.Cl
• InChI: InChI=1S/C10H20N2S.2ClH/c11-9-1-5-12(6-2-9)10-3-7-13-8-4-10;;/h9-10H,1-8,11H2;2*1H
• InChIKey: GDVJLFRLNXIBNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thian-4-yl)piperidin-4-amine dihydrochloride
• IUPAC Traditional name: 1-(thian-4-yl)piperidin-4-amine dihydrochloride
• Synonyms: 1-(Tetrahydro-2H-thiopyran-4-yl)piperidin-4-amine dihydrochloride

Database IDs

• CAS Number: 1158774-67-4
• MDL Number: MFCD19442227
• PubChem SID: 162059895
• PubChem CID: 54759012

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.875835
• LogD (pH = 7.4): -3.9350612
• Log P: 0.2540075
• Molar Refractivity: 59.823 cm^3
• Polarizability: 23.816616 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false