3-[(5-chlorothiophen-2-yl)methyl]azetidine

• ChemBase ID: 164669
• Molecular Formular: C8H10ClNS
• Molecular Mass: 187.6897
• Monoisotopic Mass: 187.02224801
• SMILES: C1(CNC1)Cc1ccc(s1)Cl
• Canonical SMILES: Clc1ccc(s1)CC1CNC1
• InChI: InChI=1S/C8H10ClNS/c9-8-2-1-7(11-8)3-6-4-10-5-6/h1-2,6,10H,3-5H2
• InChIKey: OUFSFTSAKCFFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-chlorothiophen-2-yl)methyl]azetidine
• IUPAC Traditional name: 3-[(5-chlorothiophen-2-yl)methyl]azetidine
• Synonyms: 3-[(5-Chloro-2-thienyl)methyl]azetidine

Database IDs

• CAS Number: 937612-25-4
• PubChem SID: 162258804
• PubChem CID: 16780442

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.79266214
• LogD (pH = 7.4): -0.26864412
• Log P: 2.4361746
• Molar Refractivity: 47.7108 cm^3
• Polarizability: 18.9953 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C411900

An 3-heteroaryl substituted Azetidine (A813000).