2-methyl-3-(methylsulfanyl)aniline

• ChemBase ID: 247083
• Molecular Formular: C8H11NS
• Molecular Mass: 153.24464
• Monoisotopic Mass: 153.06122036
• SMILES: c1(c(SC)cccc1N)C
• Canonical SMILES: CSc1cccc(c1C)N
• InChI: InChI=1S/C8H11NS/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,9H2,1-2H3
• InChIKey: OXTWAZXCUFWICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(methylsulfanyl)aniline
• IUPAC Traditional name: 2-methyl-3-(methylsulfanyl)aniline
• Synonyms: 2-methyl-3-(methylsulfanyl)aniline

Database IDs

• MDL Number: MFCD17285227
• PubChem SID: 164302993
• PubChem CID: 18408360

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.272295
• LogD (pH = 7.4): 2.2857835
• Log P: 2.2859583
• Molar Refractivity: 48.5585 cm^3
• Polarizability: 18.13522 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 1.923

Product Information

• Purity: 95%