1-{[4-(methylsulfanyl)phenyl]methyl}piperazine

• ChemBase ID: 26835
• Molecular Formular: C12H18N2S
• Molecular Mass: 222.34972
• Monoisotopic Mass: 222.11906959
• SMILES: N1(Cc2ccc(SC)cc2)CCNCC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C12H18N2S/c1-15-12-4-2-11(3-5-12)10-14-8-6-13-7-9-14/h2-5,13H,6-10H2,1H3
• InChIKey: QLOKJRIVRGCVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(methylsulfanyl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-{[4-(methylsulfanyl)phenyl]methyl}piperazine
• Synonyms: 1-{[4-(methylsulfanyl)phenyl]methyl}piperazine; 1-[4-(Methylthio)benzyl]piperazine

Database IDs

• CAS Number: 55212-35-6
• MDL Number: MFCD03103640
• PubChem SID: 160990142
• PubChem CID: 3042110

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1433082
• LogD (pH = 7.4): 0.18103448
• Log P: 2.0069313
• Molar Refractivity: 68.115 cm^3
• Polarizability: 26.776426 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 2.434

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%