(3S)-3-[2-(methylsulfanyl)ethyl]piperazin-2-one

• ChemBase ID: 808163
• Molecular Formular: C7H14N2OS
• Molecular Mass: 174.26386
• Monoisotopic Mass: 174.08268408
• SMILES: C1(=O)[C@@H](NCCN1)CCSC
• Canonical SMILES: CSCC[C@@H]1NCCNC1=O
• InChI: InChI=1S/C7H14N2OS/c1-11-5-2-6-7(10)9-4-3-8-6/h6,8H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
• InChIKey: VSTQWXQBBKXFFJ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[2-(methylsulfanyl)ethyl]piperazin-2-one
• IUPAC Traditional name: (3S)-3-[2-(methylsulfanyl)ethyl]piperazin-2-one
• Synonyms: (S)-3-(2-METHYLSULFANYL-ETHYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.510889
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8289273
• LogD (pH = 7.4): -0.41841048
• Log P: -0.24949403
• Molar Refractivity: 47.1105 cm^3
• Polarizability: 18.695465 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%