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

• ChemBase ID: 113839
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: [N+](=O)(c1ccc(C2NCCS2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C1NCCS1
• InChI: InChI=1S/C9H10N2O2S/c12-11(13)8-3-1-7(2-4-8)9-10-5-6-14-9/h1-4,9-10H,5-6H2
• InChIKey: FMRGPMCASSSEHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)-1,3-thiazolidine
• IUPAC Traditional name: 2-(4-nitrophenyl)-1,3-thiazolidine
• Synonyms: 2-(4-Nitrophenyl)-1,3-thiazolidine

Database IDs

• MDL Number: MFCD00222820
• PubChem SID: 162100140
• PubChem CID: 2771066

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0029618905
• LogD (pH = 7.4): 1.6440912
• Log P: 2.0302622
• Molar Refractivity: 56.7662 cm^3
• Polarizability: 21.581741 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Partition Coefficient: 2.022
• Hydrophobicity(logP): 1.518

Product Information

• Purity: 95%; 95+%