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

• ChemBase ID: 113838
• Molecular Formular: C9H10BrNS
• Molecular Mass: 244.1514
• Monoisotopic Mass: 242.97173233
• SMILES: C1(NCCS1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C1NCCS1
• InChI: InChI=1S/C9H10BrNS/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9,11H,5-6H2
• InChIKey: YHMUSIBVYIZADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-1,3-thiazolidine
• IUPAC Traditional name: 2-(4-bromophenyl)-1,3-thiazolidine
• Synonyms: 2-(4-Bromo-phenyl)-thiazolidine

Database IDs

• CAS Number: 67086-81-1
• MDL Number: MFCD00985113
• PubChem SID: 162098998
• PubChem CID: 2771064

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5469152
• LogD (pH = 7.4): 2.267285
• Log P: 2.8590307
• Molar Refractivity: 57.0643 cm^3
• Polarizability: 22.43824 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.885

Product Information

• Purity: 95+%