2-(4-ethoxyphenyl)-1,3-thiazolidine

• ChemBase ID: 44321
• Molecular Formular: C11H15NOS
• Molecular Mass: 209.3079
• Monoisotopic Mass: 209.08743511
• SMILES: C1(NCCS1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C1NCCS1
• InChI: InChI=1S/C11H15NOS/c1-2-13-10-5-3-9(4-6-10)11-12-7-8-14-11/h3-6,11-12H,2,7-8H2,1H3
• InChIKey: PPPXGGMKXDRRKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)-1,3-thiazolidine
• IUPAC Traditional name: 2-(4-ethoxyphenyl)-1,3-thiazolidine
• Synonyms: 2-(4-Ethoxyphenyl)-1,3-thiazolane; 2-(4-Ethoxyphenyl)-1,3-thiazolidine

Database IDs

• MDL Number: MFCD09027144
• PubChem SID: 162049084
• PubChem CID: 18526239

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.036056496
• LogD (pH = 7.4): 1.6863068
• Log P: 2.2894146
• Molar Refractivity: 60.6533 cm^3
• Polarizability: 24.080172 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%