1-(9H-thioxanthen-9-yl)piperazine

• ChemBase ID: 73956
• Molecular Formular: C17H18N2S
• Molecular Mass: 282.40322
• Monoisotopic Mass: 282.11906959
• SMILES: S1c2c(cccc2)C(N2CCNCC2)c2ccccc12
• Canonical SMILES: N1CCN(CC1)C1c2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C17H18N2S/c1-3-7-15-13(5-1)17(19-11-9-18-10-12-19)14-6-2-4-8-16(14)20-15/h1-8,17-18H,9-12H2
• InChIKey: CUXSJLSLVOMBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9H-thioxanthen-9-yl)piperazine
• IUPAC Traditional name: 1-(9H-thioxanthen-9-yl)piperazine
• Synonyms: 1-(9-Thioxanthenyl)piperazine 97%

Database IDs

• MDL Number: MFCD04972585
• PubChem SID: 162038875
• PubChem CID: 2760630

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2356863
• LogD (pH = 7.4): 1.5588827
• Log P: 3.378458
• Molar Refractivity: 86.265 cm^3
• Polarizability: 33.810795 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 244°C

Safety Information

• Storage Warning: Irritant