(6S)-6-[(methylsulfanyl)methyl]piperazin-2-one

• ChemBase ID: 808210
• Molecular Formular: C6H12N2OS
• Molecular Mass: 160.23728
• Monoisotopic Mass: 160.06703401
• SMILES: C1(=O)CNC[C@H](N1)CSC
• Canonical SMILES: CSC[C@@H]1CNCC(=O)N1
• InChI: InChI=1S/C6H12N2OS/c1-10-4-5-2-7-3-6(9)8-5/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
• InChIKey: ONNACKCJINLFTE-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-6-[(methylsulfanyl)methyl]piperazin-2-one
• IUPAC Traditional name: (6S)-6-[(methylsulfanyl)methyl]piperazin-2-one
• Synonyms: (S)-6-METHYLSULFANYLMETHYL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.336974
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1058073
• LogD (pH = 7.4): -0.75788707
• Log P: -0.61755043
• Molar Refractivity: 42.324 cm^3
• Polarizability: 16.859346 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%