6-[2-(methylsulfanyl)ethyl]piperazin-2-one

• ChemBase ID: 808211
• Molecular Formular: C7H14N2OS
• Molecular Mass: 174.26386
• Monoisotopic Mass: 174.08268408
• SMILES: C1(=O)CNCC(N1)CCSC
• Canonical SMILES: CSCCC1CNCC(=O)N1
• InChI: InChI=1S/C7H14N2OS/c1-11-3-2-6-4-8-5-7(10)9-6/h6,8H,2-5H2,1H3,(H,9,10)
• InChIKey: QPPVQBKQCJENSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(methylsulfanyl)ethyl]piperazin-2-one
• IUPAC Traditional name: 6-[2-(methylsulfanyl)ethyl]piperazin-2-one
• Synonyms: 6-(2-METHYLSULFANYL-ETHYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.4459
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.103858
• LogD (pH = 7.4): -0.61640143
• Log P: -0.40168324
• Molar Refractivity: 47.0354 cm^3
• Polarizability: 18.695461 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%