3-methoxy-4-sulfanylbenzaldehyde

• ChemBase ID: 263984
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: c1(c(ccc(c1)C=O)S)OC
• Canonical SMILES: COc1cc(C=O)ccc1S
• InChI: InChI=1S/C8H8O2S/c1-10-7-4-6(5-9)2-3-8(7)11/h2-5,11H,1H3
• InChIKey: KMBODSUCXVBFCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-sulfanylbenzaldehyde
• IUPAC Traditional name: 3-methoxy-4-sulfanylbenzaldehyde
• Synonyms: 3-methoxy-4-sulfanylbenzaldehyde

Database IDs

• MDL Number: MFCD13196219
• PubChem SID: 164319894
• PubChem CID: 45792464

CALCULATED PROPERTIES

• Acid pKa: 5.6376014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.395325
• LogD (pH = 7.4): 0.35229704
• Log P: 1.6212841
• Molar Refractivity: 47.115 cm^3
• Polarizability: 17.785719 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 2.236

Product Information

• Purity: 95%