ethyl[2-(phenylsulfanyl)ethyl]amine

• ChemBase ID: 312320
• Molecular Formular: C10H15NS
• Molecular Mass: 181.2978
• Monoisotopic Mass: 181.09252049
• SMILES: S(c1ccccc1)CCNCC
• Canonical SMILES: CCNCCSc1ccccc1
• InChI: InChI=1S/C10H15NS/c1-2-11-8-9-12-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
• InChIKey: QBQYJYJDFQESIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[2-(phenylsulfanyl)ethyl]amine
• IUPAC Traditional name: ethyl[2-(phenylsulfanyl)ethyl]amine
• Synonyms: N-ethyl-2-(phenylthio)ethanamine

Database IDs

• CAS Number: 5042-43-3
• MDL Number: MFCD08691897

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8547613
• LogD (pH = 7.4): 0.14393847
• Log P: 2.334182
• Molar Refractivity: 56.4931 cm^3
• Polarizability: 22.31208 Å^3
• Polar Surface Area: 12.03 Å^2