2-[3-(dimethylamino)propyl]-9-thiatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol

• ChemBase ID: 167585
• Molecular Formular: C19H23NOS
• Molecular Mass: 313.45702
• Monoisotopic Mass: 313.15003536
• SMILES: C1Sc2c(C(c3c1cccc3)(CCCN(C)C)O)cccc2
• Canonical SMILES: CN(CCCC1(O)c2ccccc2SCc2c1cccc2)C
• InChI: InChI=1S/C19H23NOS/c1-20(2)13-7-12-19(21)16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,21H,7,12-14H2,1-2H3
• InChIKey: GIGQDDWBWCUOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)propyl]-9-thiatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
• IUPAC Traditional name: 2-[3-(dimethylamino)propyl]-9-thiatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
• Synonyms: 11-[3-(Dimethylamino)propyl]-6,11-dihydro-dibenzo[b,e]thiepin-11-ol; 6,11-Dihydro-11-hydroxy Dothiepin

Database IDs

• CAS Number: 1531-85-7
• PubChem SID: 162261718
• PubChem CID: 12917866

CALCULATED PROPERTIES

• Acid pKa: 13.238879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26871097
• LogD (pH = 7.4): 1.5746156
• Log P: 3.6468186
• Molar Refractivity: 96.1391 cm^3
• Polarizability: 37.30386 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D448990

Dothiepin intermediate.