2-methyl-4-(thiophen-3-yl)pyrrolidine

• ChemBase ID: 278512
• Molecular Formular: C9H13NS
• Molecular Mass: 167.27122
• Monoisotopic Mass: 167.07687042
• SMILES: c1(C2CNC(C2)C)cscc1
• Canonical SMILES: CC1NCC(C1)c1cscc1
• InChI: InChI=1S/C9H13NS/c1-7-4-9(5-10-7)8-2-3-11-6-8/h2-3,6-7,9-10H,4-5H2,1H3
• InChIKey: LOHWQGFZYGZIOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(thiophen-3-yl)pyrrolidine
• IUPAC Traditional name: 2-methyl-4-(thiophen-3-yl)pyrrolidine
• Synonyms: 2-methyl-4-(thiophen-3-yl)pyrrolidine

Database IDs

• MDL Number: MFCD20233474
• PubChem SID: 164334422
• PubChem CID: 54594904

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3299686
• LogD (pH = 7.4): -1.1256585
• Log P: 1.9087127
• Molar Refractivity: 48.3256 cm^3
• Polarizability: 18.897245 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%