2-(thiophen-2-yl)azetidine

• ChemBase ID: 50421
• Molecular Formular: C7H9NS
• Molecular Mass: 139.21806
• Monoisotopic Mass: 139.04557029
• SMILES: c1(sccc1)C1NCC1
• Canonical SMILES: C1CC(N1)c1cccs1
• InChI: InChI=1S/C7H9NS/c1-2-7(9-5-1)6-3-4-8-6/h1-2,5-6,8H,3-4H2
• InChIKey: ABDXALOYXTXLSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)azetidine
• IUPAC Traditional name: 2-(thiophen-2-yl)azetidine
• Synonyms: 2-(2-Thienyl)azetidine

Database IDs

• CAS Number: 777886-76-7
• MDL Number: MFCD06217577
• PubChem SID: 162055184
• PubChem CID: 43150986

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7814511
• LogD (pH = 7.4): -0.69281363
• Log P: 1.3926779
• Molar Refractivity: 38.7625 cm^3
• Polarizability: 15.295745 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false