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

• ChemBase ID: 230910
• Molecular Formular: C10H7NOS2
• Molecular Mass: 221.29868
• Monoisotopic Mass: 220.99690585
• SMILES: c12nc(sc1cc(c1c2scc1)O)C
• Canonical SMILES: Cc1sc2c(n1)c1sccc1c(c2)O
• InChI: InChI=1S/C10H7NOS2/c1-5-11-9-8(14-5)4-7(12)6-2-3-13-10(6)9/h2-4,12H,1H3
• InChIKey: CKCVIZASFQSRBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5,12-dithia-3-azatricyclo[7.3.0.0^2,^6]dodeca-1,3,6,8,10-pentaen-8-ol
• IUPAC Traditional name: 4-methyl-5,12-dithia-3-azatricyclo[7.3.0.0^2,^6]dodeca-1,3,6,8,10-pentaen-8-ol
• Synonyms: 2-Methyl-thieno[2',3':3,4]benzo[2,1-d]thiazol-5-ol

Database IDs

• MDL Number: MFCD00456559
• PubChem SID: 164286820
• PubChem CID: 613488

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.808352
• LogD (pH = 7.4): 2.7740004
• Log P: 2.808996
• Molar Refractivity: 56.8904 cm^3
• Polarizability: 24.158611 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 8.472692
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 308 - 310°C
• Hydrophobicity(logP): 3.777

Product Information

• Purity: 95%