1-[4-(ethylsulfanyl)phenyl]ethan-1-amine

• ChemBase ID: 270009
• Molecular Formular: C10H15NS
• Molecular Mass: 181.2978
• Monoisotopic Mass: 181.09252049
• SMILES: c1(ccc(SCC)cc1)C(N)C
• Canonical SMILES: CCSc1ccc(cc1)C(N)C
• InChI: InChI=1S/C10H15NS/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-8H,3,11H2,1-2H3
• InChIKey: JPVWEKHGATUZRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethylsulfanyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(ethylsulfanyl)phenyl]ethanamine
• Synonyms: 1-[4-(ethylsulfanyl)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD05215404
• PubChem SID: 164325919
• PubChem CID: 4046027

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.60758644
• LogD (pH = 7.4): 0.16980825
• Log P: 2.3968365
• Molar Refractivity: 56.5069 cm^3
• Polarizability: 22.306322 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.491

Product Information

• Purity: 95%