8-methoxy-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one

• ChemBase ID: 289162
• Molecular Formular: C14H10O2S
• Molecular Mass: 242.293
• Monoisotopic Mass: 242.04015056
• SMILES: O=c1c2ccccc2cc(OC)c2c1ccs2
• Canonical SMILES: COc1cc2ccccc2c(=O)c2c1scc2
• InChI: InChI=1S/C14H10O2S/c1-16-12-8-9-4-2-3-5-10(9)13(15)11-6-7-17-14(11)12/h2-8H,1H3
• InChIKey: ZSGIVIUNURDDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-thiatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one
• IUPAC Traditional name: 8-methoxy-6-thiatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one
• Synonyms: 10-Methoxy-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one

Database IDs

• CAS Number: 59743-84-9
• MDL Number: MFCD00101207
• PubChem SID: 180674693
• PubChem CID: 2825162

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0713558
• LogD (pH = 7.4): 3.0713558
• Log P: 3.0713558
• Molar Refractivity: 69.5637 cm^3
• Polarizability: 26.027235 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%