4,10-dithiatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,11-tetraene-2,8-dione

• ChemBase ID: 289840
• Molecular Formular: C10H4O2S2
• Molecular Mass: 220.26756
• Monoisotopic Mass: 219.96527137
• SMILES: O=C1c2c(ccs2)C(=O)c2c1ccs2
• Canonical SMILES: O=C1c2sccc2C(=O)c2c1ccs2
• InChI: InChI=1S/C10H4O2S2/c11-7-5-1-3-13-9(5)8(12)6-2-4-14-10(6)7/h1-4H
• InChIKey: SIUXRPJYVQQBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,10-dithiatricyclo[7.3.0.0^3,^7]dodeca-1(9),3(7),5,11-tetraene-2,8-dione
• IUPAC Traditional name: 4,10-dithiatricyclo[7.3.0.0^3,^7]dodeca-1(9),3(7),5,11-tetraene-2,8-dione
• Synonyms: Benzo[1,2-b:4,5-b']dithiophene-4,8-dione

Database IDs

• CAS Number: 32281-36-0
• MDL Number: MFCD01927240
• PubChem SID: 180675371
• PubChem CID: 288478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.744469
• LogD (pH = 7.4): 2.744469
• Log P: 2.744469
• Molar Refractivity: 54.9308 cm^3
• Polarizability: 20.72723 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%