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

• ChemBase ID: 258243
• Molecular Formular: C12H20Cl2N2S
• Molecular Mass: 295.2716
• Monoisotopic Mass: 294.07242501
• SMILES: N1(CCSc2ccccc2)CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)CCSc1ccccc1.Cl.Cl
• InChI: InChI=1S/C12H18N2S.2ClH/c1-2-4-12(5-3-1)15-11-10-14-8-6-13-7-9-14;;/h1-5,13H,6-11H2;2*1H
• InChIKey: UXSYLWBRSZPTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11839747
• PubChem SID: 164314153
• PubChem CID: 42961317

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3603054
• LogD (pH = 7.4): -0.026216377
• Log P: 1.8244936
• Molar Refractivity: 67.7946 cm^3
• Polarizability: 26.782173 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.999

Product Information

• Purity: 95%