3-(thiophen-2-ylmethyl)azetidine

• ChemBase ID: 178531
• Molecular Formular: C8H11NS
• Molecular Mass: 153.24464
• Monoisotopic Mass: 153.06122036
• SMILES: C1(CNC1)Cc1cccs1
• Canonical SMILES: N1CC(C1)Cc1cccs1
• InChI: InChI=1S/C8H11NS/c1-2-8(10-3-1)4-7-5-9-6-7/h1-3,7,9H,4-6H2
• InChIKey: RZYZPEIAOBGEDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-ylmethyl)azetidine
• IUPAC Traditional name: 3-(thiophen-2-ylmethyl)azetidine
• Synonyms: 3-(2-Thienylmethyl)azetidine

Database IDs

• CAS Number: 937614-36-3
• PubChem SID: 164234441
• PubChem CID: 16780775

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5630517
• LogD (pH = 7.4): -1.047032
• Log P: 1.6661339
• Molar Refractivity: 43.7461 cm^3
• Polarizability: 17.058044 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T344350

A 3-heteroaryl substituted Azetidine (A813000).