3-(methanesulfinylmethyl)-2-methylaniline

• ChemBase ID: 276105
• Molecular Formular: C9H13NOS
• Molecular Mass: 183.27062
• Monoisotopic Mass: 183.07178504
• SMILES: c1(c(c(N)ccc1)C)CS(=O)C
• Canonical SMILES: Cc1c(CS(=O)C)cccc1N
• InChI: InChI=1S/C9H13NOS/c1-7-8(6-12(2)11)4-3-5-9(7)10/h3-5H,6,10H2,1-2H3
• InChIKey: UCHVPBMDDDXCOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfinylmethyl)-2-methylaniline
• IUPAC Traditional name: 3-(methanesulfinylmethyl)-2-methylaniline
• Synonyms: 3-(methanesulfinylmethyl)-2-methylaniline

Database IDs

• MDL Number: MFCD14613662
• PubChem SID: 164332015
• PubChem CID: 54594008

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13850795
• LogD (pH = 7.4): 0.1531028
• Log P: 0.15329212
• Molar Refractivity: 55.0518 cm^3
• Polarizability: 20.52738 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): -0.438

Product Information

• Purity: 95%