methyl 8-chloro-4H-thieno[3,2-c]thiochromene-2-carboxylate

• ChemBase ID: 101937
• Molecular Formular: C13H9ClO2S2
• Molecular Mass: 296.79236
• Monoisotopic Mass: 295.97324921
• SMILES: c12sc(cc1CSc1c2cc(cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(s1)c1cc(Cl)ccc1SC2
• InChI: InChI=1S/C13H9ClO2S2/c1-16-13(15)11-4-7-6-17-10-3-2-8(14)5-9(10)12(7)18-11/h2-5H,6H2,1H3
• InChIKey: IOVNZFAPLKNBHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-chloro-4H-thieno[3,2-c]thiochromene-2-carboxylate
• IUPAC Traditional name: methyl 8-chloro-4H-thieno[3,2-c]thiochromene-2-carboxylate
• Synonyms: methyl 8-chloro-4H-benzo[b]thieno[2,3-d]thiine-2-carboxylate

Database IDs

• CAS Number: 255378-11-1
• MDL Number: MFCD00106778
• PubChem SID: 162088098
• PubChem CID: 2739608

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4132466
• LogD (pH = 7.4): 4.4132466
• Log P: 4.4132466
• Molar Refractivity: 76.061 cm^3
• Polarizability: 30.402576 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%