5-[4-(ethylsulfanyl)phenyl]thiophene-2-carbaldehyde

• ChemBase ID: 811546
• Molecular Formular: C13H12OS2
• Molecular Mass: 248.36378
• Monoisotopic Mass: 248.032957
• SMILES: s1c(ccc1c1ccc(cc1)SCC)C=O
• Canonical SMILES: CCSc1ccc(cc1)c1ccc(s1)C=O
• InChI: InChI=1S/C13H12OS2/c1-2-15-11-5-3-10(4-6-11)13-8-7-12(9-14)16-13/h3-9H,2H2,1H3
• InChIKey: DXLNDZSGUJOFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(ethylsulfanyl)phenyl]thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-[4-(ethylsulfanyl)phenyl]thiophene-2-carbaldehyde
• Synonyms: 5-[4-(ETHYLTHIO)PHENYL]THIOPHENE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.123808
• LogD (pH = 7.4): 4.123808
• Log P: 4.123808
• Molar Refractivity: 72.0089 cm^3
• Polarizability: 28.59064 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%