ethyl 3-(bromomethyl)thieno[3,2-b]thiophene-2-carboxylate

• ChemBase ID: 258743
• Molecular Formular: C10H9BrO2S2
• Molecular Mass: 305.21126
• Monoisotopic Mass: 303.92273353
• SMILES: c1(c(sc2c1scc2)C(=O)OCC)CBr
• Canonical SMILES: CCOC(=O)c1sc2c(c1CBr)scc2
• InChI: InChI=1S/C10H9BrO2S2/c1-2-13-10(12)9-6(5-11)8-7(15-9)3-4-14-8/h3-4H,2,5H2,1H3
• InChIKey: HIGDLGTWFIZCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(bromomethyl)thieno[3,2-b]thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(bromomethyl)thieno[3,2-b]thiophene-2-carboxylate
• Synonyms: ethyl 3-(bromomethyl)thieno[3,2-b]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD11857867
• PubChem SID: 164314653
• PubChem CID: 39870754

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0012803
• LogD (pH = 7.4): 4.0012803
• Log P: 4.0012803
• Molar Refractivity: 65.6964 cm^3
• Polarizability: 26.08159 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 4.417

Product Information

• Purity: 95%