N-methyl-4-(methylsulfanyl)aniline

• ChemBase ID: 274055
• Molecular Formular: C8H11NS
• Molecular Mass: 153.24464
• Monoisotopic Mass: 153.06122036
• SMILES: c1(NC)ccc(SC)cc1
• Canonical SMILES: CNc1ccc(cc1)SC
• InChI: InChI=1S/C8H11NS/c1-9-7-3-5-8(10-2)6-4-7/h3-6,9H,1-2H3
• InChIKey: MYSBCDNQBNCKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(methylsulfanyl)aniline
• IUPAC Traditional name: N-methyl-4-(methylsulfanyl)aniline
• Synonyms: N-methyl-4-(methylsulfanyl)aniline

Database IDs

• MDL Number: MFCD09743426
• PubChem SID: 164329965
• PubChem CID: 13600571

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9594531
• LogD (pH = 7.4): 2.0725887
• Log P: 2.0742412
• Molar Refractivity: 49.0107 cm^3
• Polarizability: 18.210617 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.2

Product Information

• Purity: 95%