2-[(benzylsulfanyl)methyl]pyrrolidine

• ChemBase ID: 273546
• Molecular Formular: C12H17NS
• Molecular Mass: 207.33508
• Monoisotopic Mass: 207.10817055
• SMILES: N1C(CSCc2ccccc2)CCC1
• Canonical SMILES: C1CNC(C1)CSCc1ccccc1
• InChI: InChI=1S/C12H17NS/c1-2-5-11(6-3-1)9-14-10-12-7-4-8-13-12/h1-3,5-6,12-13H,4,7-10H2
• InChIKey: UQRMSODUUVTSMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(benzylsulfanyl)methyl]pyrrolidine
• IUPAC Traditional name: 2-[(benzylsulfanyl)methyl]pyrrolidine
• Synonyms: 2-[(benzylsulfanyl)methyl]pyrrolidine

Database IDs

• MDL Number: MFCD02663453
• PubChem SID: 164329456
• PubChem CID: 54592869

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5532288
• LogD (pH = 7.4): -0.36364102
• Log P: 2.6857502
• Molar Refractivity: 63.6923 cm^3
• Polarizability: 25.281172 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.04

Product Information

• Purity: 95%