1-methyl-4-{2-thiatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl}piperazine

• ChemBase ID: 128870
• Molecular Formular: C19H22N2S
• Molecular Mass: 310.45638
• Monoisotopic Mass: 310.15036971
• SMILES: S1c2ccccc2CC(c2c1cccc2)N1CCN(C)CC1
• Canonical SMILES: CN1CCN(CC1)C1Cc2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C19H22N2S/c1-20-10-12-21(13-11-20)17-14-15-6-2-4-8-18(15)22-19-9-5-3-7-16(17)19/h2-9,17H,10-14H2,1H3
• InChIKey: MYFNXITXHNLSJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{2-thiatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl}piperazine
• IUPAC Traditional name: perathiepin
• Synonyms: Perathiepin

Database IDs

• CAS Number: 1526-83-6
• PubChem SID: 162223173
• PubChem CID: 107593
• Chemspider ID: 96790
• Wikipedia Title: Perathiepin

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1157742
• LogD (pH = 7.4): 2.8540077
• Log P: 4.050167
• Molar Refractivity: 96.3147 cm^3
• Polarizability: 37.42739 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true