(2S)-2-[(methylsulfanyl)methyl]piperazine

• ChemBase ID: 807754
• Molecular Formular: C6H14N2S
• Molecular Mass: 146.25376
• Monoisotopic Mass: 146.08776946
• SMILES: [C@H]1(CNCCN1)CSC
• Canonical SMILES: CSC[C@@H]1CNCCN1
• InChI: InChI=1S/C6H14N2S/c1-9-5-6-4-7-2-3-8-6/h6-8H,2-5H2,1H3/t6-/m0/s1
• InChIKey: MQXPHUDNQJRGRA-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(methylsulfanyl)methyl]piperazine
• IUPAC Traditional name: (2S)-2-[(methylsulfanyl)methyl]piperazine
• Synonyms: (S)-2-METHYLSULFANYLMETHYL-PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1237466
• LogD (pH = 7.4): -1.7472388
• Log P: 0.12332937
• Molar Refractivity: 42.2449 cm^3
• Polarizability: 17.17138 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%