2-[(methylsulfanyl)methyl]pyrrolidine

• ChemBase ID: 240676
• Molecular Formular: C6H13NS
• Molecular Mass: 131.23912
• Monoisotopic Mass: 131.07687042
• SMILES: N1C(CSC)CCC1
• Canonical SMILES: CSCC1CCCN1
• InChI: InChI=1S/C6H13NS/c1-8-5-6-3-2-4-7-6/h6-7H,2-5H2,1H3
• InChIKey: UAFBQROGXTXREC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02663404
• PubChem SID: 164296586
• PubChem CID: 4715024

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1739924
• LogD (pH = 7.4): -1.987867
• Log P: 1.0650553
• Molar Refractivity: 39.0305 cm^3
• Polarizability: 15.647892 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.103

Product Information

• Purity: 95%