5-(thiophen-3-yl)thiophene-2-carbaldehyde

• ChemBase ID: 41262
• Molecular Formular: C9H6OS2
• Molecular Mass: 194.27334
• Monoisotopic Mass: 193.98600681
• SMILES: c1(sc(cc1)C=O)c1cscc1
• Canonical SMILES: O=Cc1ccc(s1)c1cscc1
• InChI: InChI=1S/C9H6OS2/c10-5-8-1-2-9(12-8)7-3-4-11-6-7/h1-6H
• InChIKey: DLUYARULRKBGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-3-yl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(thiophen-3-yl)thiophene-2-carbaldehyde
• Synonyms: 5-(3-Thienyl)-2-thiophenecarbaldehyde

Database IDs

• MDL Number: MFCD06740285
• PubChem SID: 162046025
• PubChem CID: 4674816

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0230029
• LogD (pH = 7.4): 3.0230029
• Log P: 3.0230029
• Molar Refractivity: 51.558 cm^3
• Polarizability: 20.4972 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%