8,9-dibromo-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-2-one

• ChemBase ID: 83728
• Molecular Formular: C13H8Br2OS
• Molecular Mass: 372.07502
• Monoisotopic Mass: 369.86625988
• SMILES: s1c2c(C(=O)c3c(cccc3)C(C2Br)Br)cc1
• Canonical SMILES: BrC1C(Br)c2sccc2C(=O)c2c1cccc2
• InChI: InChI=1S/C13H8Br2OS/c14-10-7-3-1-2-4-8(7)12(16)9-5-6-17-13(9)11(10)15/h1-6,10-11H
• InChIKey: FMLHOINVMYQJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,9-dibromo-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-2-one
• IUPAC Traditional name: 8,9-dibromo-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-2-one
• Synonyms: 9,10-Dibromo-9,10-dihydro-4H-benzo[4,5]cyclohepta[b]thiophen-4-one

Database IDs

• MDL Number: MFCD00179025
• PubChem SID: 162070845
• PubChem CID: 2780821

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.838964
• LogD (pH = 7.4): 4.838964
• Log P: 4.838964
• Molar Refractivity: 76.5956 cm^3
• Polarizability: 29.174364 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant