3-methoxy-4-(methylsulfanyl)benzaldehyde

• ChemBase ID: 265484
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: c1(c(ccc(c1)C=O)SC)OC
• Canonical SMILES: COc1cc(C=O)ccc1SC
• InChI: InChI=1S/C9H10O2S/c1-11-8-5-7(6-10)3-4-9(8)12-2/h3-6H,1-2H3
• InChIKey: ATXWTZIXTSLPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(methylsulfanyl)benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-(methylsulfanyl)benzaldehyde
• Synonyms: 3-methoxy-4-(methylsulfanyl)benzaldehyde; 3-METHOXY-4-METHYLSULFANYL-BENZALDEHYDE

Database IDs

• CAS Number: 68885-46-1
• MDL Number: MFCD04973392
• PubChem SID: 164321394
• PubChem CID: 14361746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.156294
• LogD (pH = 7.4): 2.156294
• Log P: 2.156294
• Molar Refractivity: 51.8641 cm^3
• Polarizability: 19.627708 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 1.976

Product Information

• Purity: 95%; 98%