2-(ethanesulfinyl)aniline

• ChemBase ID: 283097
• Molecular Formular: C8H11NOS
• Molecular Mass: 169.24404
• Monoisotopic Mass: 169.05613498
• SMILES: c1(S(=O)CC)c(N)cccc1
• Canonical SMILES: CCS(=O)c1ccccc1N
• InChI: InChI=1S/C8H11NOS/c1-2-11(10)8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3
• InChIKey: XITROMZTFGRJFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfinyl)aniline
• IUPAC Traditional name: 2-(ethanesulfinyl)aniline
• Synonyms: 2-(ethanesulfinyl)aniline

Database IDs

• MDL Number: MFCD14643924
• PubChem SID: 180668628
• PubChem CID: 54595614

CALCULATED PROPERTIES

• Acid pKa: 19.948524
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3861846
• LogD (pH = 7.4): 0.38672477
• Log P: 0.38673168
• Molar Refractivity: 49.8408 cm^3
• Polarizability: 18.746563 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.503

Product Information

• Purity: 95%