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

• ChemBase ID: 44314
• Molecular Formular: C11H15NS
• Molecular Mass: 193.3085
• Monoisotopic Mass: 193.09252049
• SMILES: C1(NCCS1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C1NCCS1
• InChI: InChI=1S/C11H15NS/c1-2-9-3-5-10(6-4-9)11-12-7-8-13-11/h3-6,11-12H,2,7-8H2,1H3
• InChIKey: GNBVTIOCKRYZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenyl)-1,3-thiazolidine
• IUPAC Traditional name: 2-(4-ethylphenyl)-1,3-thiazolidine
• Synonyms: 2-(4-Ethylphenyl)-1,3-thiazolane; 1-Ethyl-4-(1,3-thiazolidin-2-yl)benzene; 2-(4-Ethylphenyl)-1,3-thiazolidine

Database IDs

• CAS Number: 145300-46-5
• MDL Number: MFCD09027140
• PubChem SID: 162049077
• PubChem CID: 18526236

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6128742
• LogD (pH = 7.4): 2.3459466
• Log P: 3.048268
• Molar Refractivity: 59.0837 cm^3
• Polarizability: 23.35614 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93 °C; 91-93°C

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%