(5S)-5-[2-(methylsulfanyl)ethyl]piperazin-2-one

• ChemBase ID: 808180
• Molecular Formular: C7H14N2OS
• Molecular Mass: 174.26386
• Monoisotopic Mass: 174.08268408
• SMILES: C1(=O)CN[C@H](CN1)CCSC
• Canonical SMILES: CSCC[C@H]1CNC(=O)CN1
• InChI: InChI=1S/C7H14N2OS/c1-11-3-2-6-4-9-7(10)5-8-6/h6,8H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
• InChIKey: PZXMMJKHYAVEFA-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-[2-(methylsulfanyl)ethyl]piperazin-2-one
• IUPAC Traditional name: (5S)-5-[2-(methylsulfanyl)ethyl]piperazin-2-one
• Synonyms: (S)-5-(2-METHYLSULFANYL-ETHYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.557023
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9728994
• LogD (pH = 7.4): -0.5678411
• 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%