4-(cyclohexylsulfanyl)-2-methylaniline

• ChemBase ID: 266539
• Molecular Formular: C13H19NS
• Molecular Mass: 221.36166
• Monoisotopic Mass: 221.12382061
• SMILES: c1(c(ccc(SC2CCCCC2)c1)N)C
• Canonical SMILES: Nc1ccc(cc1C)SC1CCCCC1
• InChI: InChI=1S/C13H19NS/c1-10-9-12(7-8-13(10)14)15-11-5-3-2-4-6-11/h7-9,11H,2-6,14H2,1H3
• InChIKey: OOGYGQCVDMVGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohexylsulfanyl)-2-methylaniline
• IUPAC Traditional name: 4-(cyclohexylsulfanyl)-2-methylaniline
• Synonyms: 4-(cyclohexylsulfanyl)-2-methylaniline

Database IDs

• MDL Number: MFCD12801138
• PubChem SID: 164322449
• PubChem CID: 47002735

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8454103
• LogD (pH = 7.4): 3.8772514
• Log P: 3.877673
• Molar Refractivity: 69.6711 cm^3
• Polarizability: 26.624392 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.954

Product Information

• Purity: 95%