3,4-dimethylthieno[2,3-b]thiophene-2-carbaldehyde

• ChemBase ID: 82573
• Molecular Formular: C9H8OS2
• Molecular Mass: 196.28922
• Monoisotopic Mass: 196.00165688
• SMILES: s1c2c(c(c1C=O)C)c(cs2)C
• Canonical SMILES: O=Cc1sc2c(c1C)c(cs2)C
• InChI: InChI=1S/C9H8OS2/c1-5-4-11-9-8(5)6(2)7(3-10)12-9/h3-4H,1-2H3
• InChIKey: WEAXSPMHCXWYPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylthieno[2,3-b]thiophene-2-carbaldehyde
• IUPAC Traditional name: 3,4-dimethylthieno[2,3-b]thiophene-2-carbaldehyde
• Synonyms: 3,4-Dimethyl-2-formylthieno[2,3-b]thiophene; 3,4-Dimethylthieno[2,3-b]thiophene-2-carboxaldehyde; 3,4-dimethylthieno[2,3-b]thiophene-2-carbaldehyde

Database IDs

• CAS Number: 159709-36-1
• MDL Number: MFCD00052282
• PubChem SID: 162069692
• PubChem CID: 2778771

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8568006
• LogD (pH = 7.4): 3.8568006
• Log P: 3.8568006
• Molar Refractivity: 51.8789 cm^3
• Polarizability: 19.931633 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%