1-[2-(methylsulfanyl)phenyl]piperazine

• ChemBase ID: 51847
• Molecular Formular: C11H16N2S
• Molecular Mass: 208.32314
• Monoisotopic Mass: 208.10341952
• SMILES: N1(c2c(SC)cccc2)CCNCC1
• Canonical SMILES: CSc1ccccc1N1CCNCC1
• InChI: InChI=1S/C11H16N2S/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3
• InChIKey: RXJURXTXLCOIDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylsulfanyl)phenyl]piperazine
• IUPAC Traditional name: 1-[2-(methylsulfanyl)phenyl]piperazine
• Synonyms: 1-(2-Methylmercaptophenyl)piperazine; 1-[2-(Methylthio)phenyl]piperazine 96%; 1-[2-(Methylsulfanyl)phenyl]piperazine

Database IDs

• CAS Number: 1013-24-7
• MDL Number: MFCD00040795
• PubChem SID: 162056610
• PubChem CID: 2736895

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.81999993
• LogD (pH = 7.4): 0.71158123
• Log P: 2.1735785
• Molar Refractivity: 64.0009 cm^3
• Polarizability: 24.535336 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 134-141°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%