5-(methylsulfanyl)thiophene-2-carbaldehyde

• ChemBase ID: 76165
• Molecular Formular: C6H6OS2
• Molecular Mass: 158.24124
• Monoisotopic Mass: 157.98600681
• SMILES: s1c(ccc1SC)C=O
• Canonical SMILES: CSc1ccc(s1)C=O
• InChI: InChI=1S/C6H6OS2/c1-8-6-3-2-5(4-7)9-6/h2-4H,1H3
• InChIKey: RKXYTFTZODXDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylsulfanyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(methylsulfanyl)thiophene-2-carbaldehyde
• Synonyms: 5-(Methylthio)thiophene-2-carboxaldehyde; 5-(methylthio)thiophene-2-carbaldehyde

Database IDs

• CAS Number: 24445-35-0
• MDL Number: MFCD00173744
• PubChem SID: 162041077
• PubChem CID: 2736997

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3928425
• LogD (pH = 7.4): 2.3928425
• Log P: 2.3928425
• Molar Refractivity: 41.4507 cm^3
• Polarizability: 15.807632 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 90%