2-methanesulfinylaniline

• ChemBase ID: 261589
• Molecular Formular: C7H9NOS
• Molecular Mass: 155.21746
• Monoisotopic Mass: 155.04048491
• SMILES: c1(S(=O)C)c(N)cccc1
• Canonical SMILES: CS(=O)c1ccccc1N
• InChI: InChI=1S/C7H9NOS/c1-10(9)7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
• InChIKey: OGUIFELBZNMXGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfinylaniline
• IUPAC Traditional name: 2-methanesulfinylaniline
• Synonyms: 2-methanesulfinylaniline

Database IDs

• MDL Number: MFCD14631764
• PubChem SID: 164317499
• PubChem CID: 12913076

CALCULATED PROPERTIES

• Acid pKa: 19.355324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12277613
• LogD (pH = 7.4): -0.12227193
• Log P: -0.1222655
• Molar Refractivity: 45.12 cm^3
• Polarizability: 16.904783 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -0.026

Product Information

• Purity: 95%