[2-(phenylsulfanyl)ethyl](prop-2-en-1-yl)amine

• ChemBase ID: 312619
• Molecular Formular: C11H15NS
• Molecular Mass: 193.3085
• Monoisotopic Mass: 193.09252049
• SMILES: C(=C)CNCCSc1ccccc1
• Canonical SMILES: C=CCNCCSc1ccccc1
• InChI: InChI=1S/C11H15NS/c1-2-8-12-9-10-13-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2
• InChIKey: BGEHFVIOFPSTOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(phenylsulfanyl)ethyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [2-(phenylsulfanyl)ethyl](prop-2-en-1-yl)amine
• Synonyms: N-[2-(phenylthio)ethyl]-2-propen-1-amine

Database IDs

• CAS Number: 188642-29-7
• MDL Number: MFCD08691980

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.32504654
• LogD (pH = 7.4): 1.1531225
• Log P: 2.708624
• Molar Refractivity: 60.9072 cm^3
• Polarizability: 23.927937 Å^3
• Polar Surface Area: 12.03 Å^2