3-(thiophen-3-ylmethyl)azetidine

• ChemBase ID: 178532
• Molecular Formular: C8H11NS
• Molecular Mass: 153.24464
• Monoisotopic Mass: 153.06122036
• SMILES: C1(CNC1)Cc1ccsc1
• Canonical SMILES: N1CC(C1)Cc1cscc1
• InChI: InChI=1S/C8H11NS/c1-2-10-6-7(1)3-8-4-9-5-8/h1-2,6,8-9H,3-5H2
• InChIKey: VRHSHLHENJHJKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 929974-86-7
• MDL Number: MFCD09053054
• PubChem SID: 164234442
• PubChem CID: 16227924

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6970755
• LogD (pH = 7.4): -1.219446
• Log P: 1.5336945
• Molar Refractivity: 43.808 cm^3
• Polarizability: 17.054602 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.4

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - T344355

A 3-heteroaryl substituted Azetidine (A813000).