1-benzylpyrrolidine-3-thiol

• ChemBase ID: 268765
• Molecular Formular: C11H15NS
• Molecular Mass: 193.3085
• Monoisotopic Mass: 193.09252049
• SMILES: N1(Cc2ccccc2)CC(CC1)S
• Canonical SMILES: SC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C11H15NS/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2
• InChIKey: PYVUTGCPAGBSOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpyrrolidine-3-thiol
• IUPAC Traditional name: 1-benzylpyrrolidine-3-thiol
• Synonyms: 1-benzylpyrrolidine-3-thiol

Database IDs

• MDL Number: MFCD11204065
• PubChem SID: 164324675
• PubChem CID: 18792681

CALCULATED PROPERTIES

• Acid pKa: 10.103789
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0225749
• LogD (pH = 7.4): 0.49844322
• Log P: 1.8907135
• Molar Refractivity: 59.6144 cm^3
• Polarizability: 23.427395 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.441

Product Information

• Purity: 95%