4-[2-(methylsulfanyl)phenyl]aniline

• ChemBase ID: 291334
• Molecular Formular: C13H13NS
• Molecular Mass: 215.31402
• Monoisotopic Mass: 215.07687042
• SMILES: Nc1ccc(c2ccccc2SC)cc1
• Canonical SMILES: CSc1ccccc1c1ccc(cc1)N
• InChI: InChI=1S/C13H13NS/c1-15-13-5-3-2-4-12(13)10-6-8-11(14)9-7-10/h2-9H,14H2,1H3
• InChIKey: ORLHVUBLPZUJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(methylsulfanyl)phenyl]aniline
• IUPAC Traditional name: 4-[2-(methylsulfanyl)phenyl]aniline
• Synonyms: 2'-(Methylthio)-[1,1'-biphenyl]-4-amine

Database IDs

• CAS Number: 209731-61-3
• MDL Number: MFCD20441865
• PubChem SID: 180676865
• PubChem CID: 10798732

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4047675
• LogD (pH = 7.4): 3.4195702
• Log P: 3.4197624
• Molar Refractivity: 68.6535 cm^3
• Polarizability: 27.438038 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%