2-(ethylsulfanyl)aniline

• ChemBase ID: 260872
• Molecular Formular: C8H11NS
• Molecular Mass: 153.24464
• Monoisotopic Mass: 153.06122036
• SMILES: c1(c(N)cccc1)SCC
• Canonical SMILES: CCSc1ccccc1N
• InChI: InChI=1S/C8H11NS/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3
• InChIKey: OXFMPJRLJLBBRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)aniline
• IUPAC Traditional name: 2-(ethylsulfanyl)aniline
• Synonyms: 2-(ethylthio)aniline; 2-(ethylsulfanyl)aniline

Database IDs

• CAS Number: 13920-91-7
• MDL Number: MFCD08691983
• PubChem SID: 164316782
• PubChem CID: 10149009

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.019563
• LogD (pH = 7.4): 2.025491
• Log P: 2.025567
• Molar Refractivity: 48.3151 cm^3
• Polarizability: 18.216497 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.003

Product Information

• Purity: 95%