3-[(cyclohexanesulfinyl)methyl]aniline

• ChemBase ID: 276021
• Molecular Formular: C13H19NOS
• Molecular Mass: 237.36106
• Monoisotopic Mass: 237.11873523
• SMILES: S(=O)(Cc1cc(N)ccc1)C1CCCCC1
• Canonical SMILES: O=S(C1CCCCC1)Cc1cccc(c1)N
• InChI: InChI=1S/C13H19NOS/c14-12-6-4-5-11(9-12)10-16(15)13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10,14H2
• InChIKey: WPODKEILCJOICG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14620138
• PubChem SID: 164331931
• PubChem CID: 54593969

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7209257
• LogD (pH = 7.4): 1.7432277
• Log P: 1.7435197
• Molar Refractivity: 70.9692 cm^3
• Polarizability: 27.247562 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.194

Product Information

• Purity: 95%