2-methyl-3-[(methylsulfanyl)methyl]aniline

• ChemBase ID: 276128
• Molecular Formular: C9H13NS
• Molecular Mass: 167.27122
• Monoisotopic Mass: 167.07687042
• SMILES: c1(c(N)cccc1CSC)C
• Canonical SMILES: Cc1c(CSC)cccc1N
• InChI: InChI=1S/C9H13NS/c1-7-8(6-11-2)4-3-5-9(7)10/h3-5H,6,10H2,1-2H3
• InChIKey: YKCJZELUPKIFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12823660
• PubChem SID: 164332038
• PubChem CID: 54594020

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5051854
• LogD (pH = 7.4): 2.528465
• Log P: 2.5287702
• Molar Refractivity: 53.2951 cm^3
• Polarizability: 19.997759 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.062

Product Information

• Purity: 95%