5-[5-(thiophen-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde

• ChemBase ID: 86118
• Molecular Formular: C13H8OS3
• Molecular Mass: 276.39702
• Monoisotopic Mass: 275.97372788
• SMILES: s1c(ccc1c1cccs1)c1ccc(s1)C=O
• Canonical SMILES: O=Cc1ccc(s1)c1ccc(s1)c1cccs1
• InChI: InChI=1S/C13H8OS3/c14-8-9-3-4-12(16-9)13-6-5-11(17-13)10-2-1-7-15-10/h1-8H
• InChIKey: PMPDDPJYARBNGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(thiophen-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-[5-(thiophen-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde
• Synonyms: 5-[5-(2-thienyl)-2-thienyl]thiophene-2-carboxaldehyde; 5-[5-(2-thienyl)-2-thienyl]thiophene-2-carbaldehyde

Database IDs

• CAS Number: 7342-41-8
• MDL Number: MFCD00115181
• PubChem SID: 162073234
• PubChem CID: 454742

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4407887
• LogD (pH = 7.4): 4.4407887
• Log P: 4.4407887
• Molar Refractivity: 73.1523 cm^3
• Polarizability: 30.130917 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH