3-[(phenylsulfanyl)methyl]pyrrolidine

• ChemBase ID: 284169
• Molecular Formular: C11H15NS
• Molecular Mass: 193.3085
• Monoisotopic Mass: 193.09252049
• SMILES: N1CC(CSc2ccccc2)CC1
• Canonical SMILES: C1NCC(C1)CSc1ccccc1
• InChI: InChI=1S/C11H15NS/c1-2-4-11(5-3-1)13-9-10-6-7-12-8-10/h1-5,10,12H,6-9H2
• InChIKey: AYLPIJTVKMODTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(phenylsulfanyl)methyl]pyrrolidine
• IUPAC Traditional name: 3-[(phenylsulfanyl)methyl]pyrrolidine
• Synonyms: 3-[(phenylsulfanyl)methyl]pyrrolidine

Database IDs

• MDL Number: MFCD16715145
• PubChem SID: 180669700
• PubChem CID: 23184281

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0410764
• LogD (pH = 7.4): -0.91245806
• Log P: 2.199032
• Molar Refractivity: 59.1407 cm^3
• Polarizability: 23.416367 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.634

Product Information

• Purity: 95%