(2S)-2-(4-fluorophenyl)-1-(2-methylpropane-2-sulfinyl)pyrrolidine

• ChemBase ID: 796940
• Molecular Formular: C14H20FNOS
• Molecular Mass: 269.3781032
• Monoisotopic Mass: 269.12496349
• SMILES: N1([C@@H](CCC1)c1ccc(cc1)F)[S@@](=O)C(C)(C)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CCCN1[S@@](=O)C(C)(C)C
• InChI: InChI=1S/C14H20FNOS/c1-14(2,3)18(17)16-10-4-5-13(16)11-6-8-12(15)9-7-11/h6-9,13H,4-5,10H2,1-3H3/t13-,18-/m0/s1
• InChIKey: SOHDPWOODHXWCS-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-fluorophenyl)-1-(2-methylpropane-2-sulfinyl)pyrrolidine
• IUPAC Traditional name: (2S)-2-(4-fluorophenyl)-1-[(S)-2-methylpropane-2-sulfinyl]pyrrolidine
• Synonyms: (S)-1-((S)-tert-Butylsulfinyl)-2-(4-fluorophenyl)pyrrolidine

Database IDs

• CAS Number: 1218989-54-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1179
• LogD (pH = 7.4): 3.1179
• Log P: 3.1179
• Molar Refractivity: 72.6346 cm^3
• Polarizability: 28.735271 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%