4-{[4-(propan-2-yl)phenyl]sulfanyl}aniline

• ChemBase ID: 266994
• Molecular Formular: C15H17NS
• Molecular Mass: 243.36718
• Monoisotopic Mass: 243.10817055
• SMILES: S(c1ccc(cc1)C(C)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Sc1ccc(cc1)C(C)C
• InChI: InChI=1S/C15H17NS/c1-11(2)12-3-7-14(8-4-12)17-15-9-5-13(16)6-10-15/h3-11H,16H2,1-2H3
• InChIKey: SIIBXVIBBSAWCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(propan-2-yl)phenyl]sulfanyl}aniline
• IUPAC Traditional name: 4-[(4-isopropylphenyl)sulfanyl]aniline
• Synonyms: 4-{[4-(propan-2-yl)phenyl]sulfanyl}aniline

Database IDs

• MDL Number: MFCD11117353
• PubChem SID: 164322904
• PubChem CID: 12337970

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5671477
• LogD (pH = 7.4): 4.577939
• Log P: 4.5780783
• Molar Refractivity: 77.6333 cm^3
• Polarizability: 29.603382 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.68

Product Information

• Purity: 95%