6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one

• ChemBase ID: 167527
• Molecular Formular: C13H10OS
• Molecular Mass: 214.2829
• Monoisotopic Mass: 214.04523594
• SMILES: c12c(C(=O)c3c(CC1)scc3)cccc2
• Canonical SMILES: O=C1c2ccccc2CCc2c1ccs2
• InChI: InChI=1S/C13H10OS/c14-13-10-4-2-1-3-9(10)5-6-12-11(13)7-8-15-12/h1-4,7-8H,5-6H2
• InChIKey: JAGBUENUSNSSFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-thiatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one
• IUPAC Traditional name: 6-thiatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one
• Synonyms: 9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one; 9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one

Database IDs

• CAS Number: 1622-55-5
• PubChem SID: 162261660
• PubChem CID: 768492

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.908597
• LogD (pH = 7.4): 3.908597
• Log P: 3.908597
• Molar Refractivity: 61.9576 cm^3
• Polarizability: 23.433544 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Brown Semi Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D448480

Intermediate in the preparation of Ketotifen.