2,5-dimethoxy-4-(methylsulfanyl)benzaldehyde

• ChemBase ID: 306889
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: c1(c(cc(c(c1)OC)SC)OC)C=O
• Canonical SMILES: COc1cc(C=O)c(cc1SC)OC
• InChI: InChI=1S/C10H12O3S/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3
• InChIKey: IRQXDQKWXGOSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxy-4-(methylsulfanyl)benzaldehyde
• IUPAC Traditional name: 2,5-dimethoxy-4-(methylsulfanyl)benzaldehyde
• Synonyms: 2,5-dimethoxy-4-(methylthio)benzaldehyde

Database IDs

• CAS Number: 61638-04-8
• MDL Number: MFCD05863681

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9986228
• LogD (pH = 7.4): 1.9986228
• Log P: 1.9986228
• Molar Refractivity: 58.3273 cm^3
• Polarizability: 22.157963 Å^3
• Polar Surface Area: 35.53 Å^2