1-(2-methanesulfinylethyl)piperazine dihydrochloride

• ChemBase ID: 55482
• Molecular Formular: C7H18Cl2N2OS
• Molecular Mass: 249.20162
• Monoisotopic Mass: 248.05168957
• SMILES: CS(=O)CCN1CCNCC1.Cl.Cl
• Canonical SMILES: CS(=O)CCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C7H16N2OS.2ClH/c1-11(10)7-6-9-4-2-8-3-5-9;;/h8H,2-7H2,1H3;2*1H
• InChIKey: QONBTPTZGFNAGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfinylethyl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(2-methanesulfinylethyl)piperazine dihydrochloride
• Synonyms: 1-(2-methanesulfinylethyl)piperazine dihydrochloride; 1-[2-(Methylsulfinyl)ethyl]piperazine dihydrochloride

Database IDs

• MDL Number: MFCD18071280
• PubChem SID: 162060245
• PubChem CID: 53626270

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.8808637
• LogD (pH = 7.4): -3.496258
• Log P: -1.7729603
• Molar Refractivity: 49.5825 cm^3
• Polarizability: 19.562593 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -1.112

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%