5-[(methylsulfanyl)methyl]piperazin-2-one

• ChemBase ID: 808176
• Molecular Formular: C6H12N2OS
• Molecular Mass: 160.23728
• Monoisotopic Mass: 160.06703401
• SMILES: C1(=O)CNC(CN1)CSC
• Canonical SMILES: CSCC1CNC(=O)CN1
• InChI: InChI=1S/C6H12N2OS/c1-10-4-5-2-8-6(9)3-7-5/h5,7H,2-4H2,1H3,(H,8,9)
• InChIKey: GLHUURKZOBJGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(methylsulfanyl)methyl]piperazin-2-one
• IUPAC Traditional name: 5-[(methylsulfanyl)methyl]piperazin-2-one
• Synonyms: 5-METHYLSULFANYLMETHYL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.477604
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.870769
• LogD (pH = 7.4): -0.70214313
• Log P: -0.61755043
• Molar Refractivity: 42.324 cm^3
• Polarizability: 16.859343 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%