3-[(benzenesulfinyl)methyl]aniline

• ChemBase ID: 275637
• Molecular Formular: C13H13NOS
• Molecular Mass: 231.31342
• Monoisotopic Mass: 231.07178504
• SMILES: S(=O)(Cc1cc(N)ccc1)c1ccccc1
• Canonical SMILES: Nc1cccc(c1)CS(=O)c1ccccc1
• InChI: InChI=1S/C13H13NOS/c14-12-6-4-5-11(9-12)10-16(15)13-7-2-1-3-8-13/h1-9H,10,14H2
• InChIKey: ZCCRONCNAAMYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzenesulfinyl)methyl]aniline
• IUPAC Traditional name: 3-[(benzenesulfinyl)methyl]aniline
• Synonyms: 3-[(benzenesulfinyl)methyl]aniline

Database IDs

• MDL Number: MFCD14650758
• PubChem SID: 164331547
• PubChem CID: 54593791

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7371254
• LogD (pH = 7.4): 1.7541751
• Log P: 1.7543968
• Molar Refractivity: 69.7048 cm^3
• Polarizability: 26.513256 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.092

Product Information

• Purity: 95%