1-[2-(methylsulfanyl)ethyl]piperidin-4-amine dihydrochloride

• ChemBase ID: 55427
• Molecular Formular: C8H20Cl2N2S
• Molecular Mass: 247.2288
• Monoisotopic Mass: 246.07242501
• SMILES: CSCCN1CCC(CC1)N.Cl.Cl
• Canonical SMILES: CSCCN1CCC(CC1)N.Cl.Cl
• InChI: InChI=1S/C8H18N2S.2ClH/c1-11-7-6-10-4-2-8(9)3-5-10;;/h8H,2-7,9H2,1H3;2*1H
• InChIKey: IYPURCILWWXAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylsulfanyl)ethyl]piperidin-4-amine dihydrochloride
• IUPAC Traditional name: 1-[2-(methylsulfanyl)ethyl]piperidin-4-amine dihydrochloride
• Synonyms: 1-[2-(Methylthio)ethyl]piperidin-4-amine dihydrochloride

Database IDs

• CAS Number: 1098624-58-8
• MDL Number: MFCD16620373
• PubChem SID: 162060190
• PubChem CID: 50944338

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.460983
• LogD (pH = 7.4): -3.3791385
• Log P: 0.19371639
• Molar Refractivity: 52.4958 cm^3
• Polarizability: 20.861406 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false