3-[(cyclohexylsulfanyl)methyl]aniline

• ChemBase ID: 276014
• Molecular Formular: C13H19NS
• Molecular Mass: 221.36166
• Monoisotopic Mass: 221.12382061
• SMILES: S(Cc1cc(N)ccc1)C1CCCCC1
• Canonical SMILES: Nc1cccc(c1)CSC1CCCCC1
• InChI: InChI=1S/C13H19NS/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10,14H2
• InChIKey: ZYQVCISETWBDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12764210
• PubChem SID: 164331924
• PubChem CID: 54593968

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5759242
• LogD (pH = 7.4): 3.6066568
• Log P: 3.6070633
• Molar Refractivity: 69.3665 cm^3
• Polarizability: 26.725819 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.694

Product Information

• Purity: 95%