3-methanesulfinylaniline

• ChemBase ID: 261588
• Molecular Formular: C7H9NOS
• Molecular Mass: 155.21746
• Monoisotopic Mass: 155.04048491
• SMILES: S(=O)(c1cc(N)ccc1)C
• Canonical SMILES: Nc1cccc(c1)S(=O)C
• InChI: InChI=1S/C7H9NOS/c1-10(9)7-4-2-3-6(8)5-7/h2-5H,8H2,1H3
• InChIKey: TUAYUJJUGBNFHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfinylaniline
• IUPAC Traditional name: 3-methanesulfinylaniline
• Synonyms: 3-methanesulfinylaniline

Database IDs

• MDL Number: MFCD06200212
• PubChem SID: 164317498
• PubChem CID: 819941

CALCULATED PROPERTIES

• Acid pKa: 19.363718
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.125455
• LogD (pH = 7.4): -0.1223058
• Log P: -0.1222655
• Molar Refractivity: 45.12 cm^3
• Polarizability: 16.903921 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): -0.026

Product Information

• Purity: 95%