[2-(phenylsulfanyl)ethyl](propan-2-yl)amine

• ChemBase ID: 312575
• Molecular Formular: C11H17NS
• Molecular Mass: 195.32438
• Monoisotopic Mass: 195.10817055
• SMILES: S(c1ccccc1)CCNC(C)C
• Canonical SMILES: CC(NCCSc1ccccc1)C
• InChI: InChI=1S/C11H17NS/c1-10(2)12-8-9-13-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
• InChIKey: KANQDWOEYFTAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(phenylsulfanyl)ethyl](propan-2-yl)amine
• IUPAC Traditional name: isopropyl[2-(phenylsulfanyl)ethyl]amine
• Synonyms: N-[2-(phenylthio)ethyl]-2-propanamine

Database IDs

• CAS Number: 67747-26-6
• MDL Number: MFCD08691965

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.44728038
• LogD (pH = 7.4): 0.48305523
• Log P: 2.750757
• Molar Refractivity: 60.9119 cm^3
• Polarizability: 24.159039 Å^3
• Polar Surface Area: 12.03 Å^2