(3S)-1-benzyl-3-[2-(methylsulfanyl)ethyl]piperazine

• ChemBase ID: 77682
• Molecular Formular: C14H22N2S
• Molecular Mass: 250.40288
• Monoisotopic Mass: 250.15036971
• SMILES: N1(CCN[C@H](C1)CCSC)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H]1NCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C14H22N2S/c1-17-10-7-14-12-16(9-8-15-14)11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-/m0/s1
• InChIKey: KTJCLLHVCSLTGA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-benzyl-3-[2-(methylsulfanyl)ethyl]piperazine
• IUPAC Traditional name: (3S)-1-benzyl-3-[2-(methylsulfanyl)ethyl]piperazine
• Synonyms: (S)-1-Benzyl-3-[2-(methylthio)ethyl]piperazine; (S)-1-Benzyl-3-[2-(methylthio)ethyl]piperazine; (S)-1-苄基-3-[2-(甲硫基)乙基]哌嗪

Database IDs

• CAS Number: 660862-41-9
• MDL Number: MFCD03787924
• PubChem SID: 162042554
• PubChem CID: 17750451

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8390795
• LogD (pH = 7.4): 0.544545
• Log P: 2.4467177
• Molar Refractivity: 76.8636 cm^3
• Polarizability: 30.489248 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%