2-(ethylsulfanyl)aniline hydrochloride

• ChemBase ID: 261026
• Molecular Formular: C8H12ClNS
• Molecular Mass: 189.70558
• Monoisotopic Mass: 189.03789807
• SMILES: c1(c(N)cccc1)SCC.Cl
• Canonical SMILES: CCSc1ccccc1N.Cl
• InChI: InChI=1S/C8H11NS.ClH/c1-2-10-8-6-4-3-5-7(8)9;/h3-6H,2,9H2,1H3;1H
• InChIKey: ONFCSQWNKYXIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912784
• PubChem SID: 164316936
• PubChem CID: 45791694

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

• Hydrophobicity(logP): 2.003

Product Information

• Purity: 95%