2-methoxy-4-(methylsulfanyl)aniline

• ChemBase ID: 286391
• Molecular Formular: C8H11NOS
• Molecular Mass: 169.24404
• Monoisotopic Mass: 169.05613498
• SMILES: c1(cc(SC)ccc1N)OC
• Canonical SMILES: COc1cc(SC)ccc1N
• InChI: InChI=1S/C8H11NOS/c1-10-8-5-6(11-2)3-4-7(8)9/h3-5H,9H2,1-2H3
• InChIKey: WPSKJCXEBQDCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(methylsulfanyl)aniline
• IUPAC Traditional name: 2-methoxy-4-(methylsulfanyl)aniline
• Synonyms: 2-methoxy-4-(methylsulfanyl)aniline

Database IDs

• MDL Number: MFCD18861478
• PubChem SID: 180671922
• PubChem CID: 15153297

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5743514
• LogD (pH = 7.4): 1.6143311
• Log P: 1.6148658
• Molar Refractivity: 49.9805 cm^3
• Polarizability: 18.867422 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 1.753

Product Information

• Purity: 95%