1-(2-methanesulfonylethyl)piperazine

• ChemBase ID: 118561
• Molecular Formular: C7H16N2O2S
• Molecular Mass: 192.27914
• Monoisotopic Mass: 192.09324876
• SMILES: S(=O)(=O)(CCN1CCNCC1)C
• Canonical SMILES: CS(=O)(=O)CCN1CCNCC1
• InChI: InChI=1S/C7H16N2O2S/c1-12(10,11)7-6-9-4-2-8-3-5-9/h8H,2-7H2,1H3
• InChIKey: CTIYSVWSRPUAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 479065-30-0
• MDL Number: MFCD03790947
• PubChem SID: 162106910
• PubChem CID: 3801959

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.7236943
• LogD (pH = 7.4): -3.2812295
• Log P: -1.6660664
• Molar Refractivity: 48.8109 cm^3
• Polarizability: 20.141441 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.416

Product Information

• Purity: 95+%
• Salt Data: 2 HCl