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

• ChemBase ID: 278062
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: c1(c(cc(c(c1)OC)OC)SC)C=O
• Canonical SMILES: COc1cc(C=O)c(cc1OC)SC
• InChI: InChI=1S/C10H12O3S/c1-12-8-4-7(6-11)10(14-3)5-9(8)13-2/h4-6H,1-3H3
• InChIKey: ZCLXCLRRCZYOTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19302420
• PubChem SID: 164333972
• PubChem CID: 12374069

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: 22.15459 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.021

Product Information

• Purity: 95%