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

• ChemBase ID: 808161
• Molecular Formular: C6H12N2OS
• Molecular Mass: 160.23728
• Monoisotopic Mass: 160.06703401
• SMILES: C1(=O)[C@H](NCCN1)CSC
• Canonical SMILES: CSC[C@H]1NCCNC1=O
• InChI: InChI=1S/C6H12N2OS/c1-10-4-5-6(9)8-3-2-7-5/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m1/s1
• InChIKey: YIZXGAQDIWHKOD-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(methylsulfanyl)methyl]piperazin-2-one
• IUPAC Traditional name: (3S)-3-[(methylsulfanyl)methyl]piperazin-2-one
• Synonyms: (S)-3-METHYLSULFANYLMETHYL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.418924
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7254189
• LogD (pH = 7.4): -0.5512565
• Log P: -0.46536124
• Molar Refractivity: 42.3991 cm^3
• Polarizability: 16.859491 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%