8-methoxy-4-methyl-5,12-dithia-3-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene

• ChemBase ID: 118861
• Molecular Formular: C11H9NOS2
• Molecular Mass: 235.32526
• Monoisotopic Mass: 235.01255591
• SMILES: c12nc(sc1cc(c1c2scc1)OC)C
• Canonical SMILES: COc1cc2sc(nc2c2c1ccs2)C
• InChI: InChI=1S/C11H9NOS2/c1-6-12-10-9(15-6)5-8(13-2)7-3-4-14-11(7)10/h3-5H,1-2H3
• InChIKey: YDZZWVSGBXQNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4-methyl-5,12-dithia-3-azatricyclo[7.3.0.0^2,^6]dodeca-1,3,6,8,10-pentaene
• IUPAC Traditional name: 8-methoxy-4-methyl-5,12-dithia-3-azatricyclo[7.3.0.0^2,^6]dodeca-1,3,6,8,10-pentaene
• Synonyms: 5-methoxy-2-methylthieno[2,3-e][1,3]benzothiazole

Database IDs

• MDL Number: MFCD00807873
• PubChem SID: 162102832
• PubChem CID: 658425

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9547098
• LogD (pH = 7.4): 2.9548879
• Log P: 2.95489
• Molar Refractivity: 61.3727 cm^3
• Polarizability: 26.076328 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.395

Product Information

• Purity: 95+%