N-methyl-2-(methylsulfanyl)aniline

• ChemBase ID: 234930
• Molecular Formular: C8H11NS
• Molecular Mass: 153.24464
• Monoisotopic Mass: 153.06122036
• SMILES: c1(c(SC)cccc1)NC
• Canonical SMILES: CSc1ccccc1NC
• InChI: InChI=1S/C8H11NS/c1-9-7-5-3-4-6-8(7)10-2/h3-6,9H,1-2H3
• InChIKey: PACLFTSARPNRHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17291788
• PubChem SID: 164290840
• PubChem CID: 12707653

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0598118
• LogD (pH = 7.4): 2.0740564
• Log P: 2.0742412
• Molar Refractivity: 49.0107 cm^3
• Polarizability: 18.215456 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%