2-methyl-4-(thiophen-2-yl)pyrrolidine

• ChemBase ID: 278597
• Molecular Formular: C9H13NS
• Molecular Mass: 167.27122
• Monoisotopic Mass: 167.07687042
• SMILES: c1(C2CNC(C2)C)sccc1
• Canonical SMILES: CC1NCC(C1)c1cccs1
• InChI: InChI=1S/C9H13NS/c1-7-5-8(6-10-7)9-3-2-4-11-9/h2-4,7-8,10H,5-6H2,1H3
• InChIKey: CKUJYXRKKGKOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(thiophen-2-yl)pyrrolidine
• IUPAC Traditional name: 2-methyl-4-(thiophen-2-yl)pyrrolidine
• Synonyms: 2-methyl-4-(thiophen-2-yl)pyrrolidine

Database IDs

• MDL Number: MFCD20233483
• PubChem SID: 164334507
• PubChem CID: 54594932

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1978431
• LogD (pH = 7.4): -1.0090649
• Log P: 2.0411522
• Molar Refractivity: 48.1649 cm^3
• Polarizability: 18.900639 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.099

Product Information

• Purity: 95%