1-[2-(methylsulfanyl)ethyl]piperazine dihydrochloride

• ChemBase ID: 55434
• Molecular Formular: C7H18Cl2N2S
• Molecular Mass: 233.20222
• Monoisotopic Mass: 232.05677495
• SMILES: CSCCN1CCNCC1.Cl.Cl
• Canonical SMILES: CSCCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C7H16N2S.2ClH/c1-10-7-6-9-4-2-8-3-5-9;;/h8H,2-7H2,1H3;2*1H
• InChIKey: LQFKCMRDUICDNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16620372
• PubChem SID: 162060197
• PubChem CID: 56773567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8696218
• LogD (pH = 7.4): -1.5132955
• Log P: 0.44661024
• Molar Refractivity: 47.8694 cm^3
• Polarizability: 19.01616 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false