thieno[3,2-b]thiophene-2-carbaldehyde

• ChemBase ID: 74537
• Molecular Formular: C7H4OS2
• Molecular Mass: 168.23606
• Monoisotopic Mass: 167.97035675
• SMILES: s1c2c(sc(c2)C=O)cc1
• Canonical SMILES: O=Cc1sc2c(c1)scc2
• InChI: InChI=1S/C7H4OS2/c8-4-5-3-7-6(10-5)1-2-9-7/h1-4H
• InChIKey: JKVPCDAKZCFJBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thieno[3,2-b]thiophene-2-carbaldehyde
• IUPAC Traditional name: thieno[3,2-b]thiophene-2-carbaldehyde
• Synonyms: 2-Formylthieno[3,2-b]thiophene; Thieno[3,2-b]thiophene-2-carboxaldehyde

Database IDs

• CAS Number: 31486-86-9
• MDL Number: MFCD01859924
• PubChem SID: 162039456
• PubChem CID: 737206

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5807605
• LogD (pH = 7.4): 2.5807605
• Log P: 2.5807605
• Molar Refractivity: 42.6561 cm^3
• Polarizability: 17.075079 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-54°C

Safety Information

• Storage Warning: Harmful/Irritant/Stench/Keep Cold