propan-2-yl thieno[3,2-b]thiophene-2-carboxylate

• ChemBase ID: 86031
• Molecular Formular: C10H10O2S2
• Molecular Mass: 226.3152
• Monoisotopic Mass: 226.01222156
• SMILES: s1c(cc2c1ccs2)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1sc2c(c1)scc2)C
• InChI: InChI=1S/C10H10O2S2/c1-6(2)12-10(11)9-5-8-7(14-9)3-4-13-8/h3-6H,1-2H3
• InChIKey: VKMFODLQKWWSLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl thieno[3,2-b]thiophene-2-carboxylate
• IUPAC Traditional name: isopropyl thieno[3,2-b]thiophene-2-carboxylate
• Synonyms: isopropyl thieno[3,2-b]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD01934510
• PubChem SID: 162073147
• PubChem CID: 2797200

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.645118
• LogD (pH = 7.4): 3.645118
• Log P: 3.645118
• Molar Refractivity: 57.2648 cm^3
• Polarizability: 23.298475 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true