8$l^{4}-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-8-one

• ChemBase ID: 108527
• Molecular Formular: C12H8OS
• Molecular Mass: 200.25632
• Monoisotopic Mass: 200.02958588
• SMILES: O=s1c2c(cccc2)c2c1cccc2
• Canonical SMILES: O=s1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C12H8OS/c13-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H
• InChIKey: NGDPCAMPVQYGCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8$l^{4}-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-8-one
• IUPAC Traditional name: 8$l^{4}-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-8-one
• Synonyms: DIBENZOTHIOPHENE SULFOXIDE

Database IDs

• CAS Number: 1013-23-6
• PubChem SID: 162094417
• PubChem CID: 13898

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4618328
• LogD (pH = 7.4): 2.4618328
• Log P: 2.4618328
• Molar Refractivity: 59.192 cm^3
• Polarizability: 24.394993 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207702

MP Biomedicals Rare Chemical collection