3-(ethylsulfanyl)aniline

• ChemBase ID: 274517
• Molecular Formular: C8H11NS
• Molecular Mass: 153.24464
• Monoisotopic Mass: 153.06122036
• SMILES: c1c(SCC)cccc1N
• Canonical SMILES: CCSc1cccc(c1)N
• InChI: InChI=1S/C8H11NS/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2,9H2,1H3
• InChIKey: DBQWEIGOXKOQAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylsulfanyl)aniline
• IUPAC Traditional name: 3-(ethylsulfanyl)aniline
• Synonyms: 3-(ethylsulfanyl)aniline

Database IDs

• MDL Number: MFCD09907816
• PubChem SID: 164330427
• PubChem CID: 74510

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0087917
• LogD (pH = 7.4): 2.0253518
• Log P: 2.025567
• Molar Refractivity: 48.3151 cm^3
• Polarizability: 18.21543 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%