2-[2-(methylsulfanyl)ethyl]piperazine

• ChemBase ID: 807755
• Molecular Formular: C7H16N2S
• Molecular Mass: 160.28034
• Monoisotopic Mass: 160.10341952
• SMILES: C1(CNCCN1)CCSC
• Canonical SMILES: CSCCC1CNCCN1
• InChI: InChI=1S/C7H16N2S/c1-10-5-2-7-6-8-3-4-9-7/h7-9H,2-6H2,1H3
• InChIKey: NZBBWOPWPJZFHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methylsulfanyl)ethyl]piperazine
• IUPAC Traditional name: 2-[2-(methylsulfanyl)ethyl]piperazine
• Synonyms: 2-(2-METHYLSULFANYL-ETHYL)-PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0297325
• LogD (pH = 7.4): -1.8027582
• Log P: 0.33919656
• Molar Refractivity: 46.9563 cm^3
• Polarizability: 19.015747 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%