3-(4-bromophenyl)-1,3-thiazolidin-4-one

• ChemBase ID: 297514
• Molecular Formular: C9H8BrNOS
• Molecular Mass: 258.13492
• Monoisotopic Mass: 256.95099688
• SMILES: c1cc(ccc1N1CSCC1=O)Br
• Canonical SMILES: O=C1CSCN1c1ccc(cc1)Br
• InChI: InChI=1S/C9H8BrNOS/c10-7-1-3-8(4-2-7)11-6-13-5-9(11)12/h1-4H,5-6H2
• InChIKey: LLSPTZFYPJPSCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1,3-thiazolidin-4-one
• IUPAC Traditional name: 3-(4-bromophenyl)-1,3-thiazolidin-4-one
• Synonyms: 3-(4-Bromophenyl)-4-thiazolidinone; 3-(4-溴苯基)-4-噻唑啉酮

Database IDs

• CAS Number: 338753-34-7
• MDL Number: MFCD00138821
• PubChem SID: 180683045
• PubChem CID: 1478389

CALCULATED PROPERTIES

• Acid pKa: 17.673866
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9311817
• LogD (pH = 7.4): 1.9311817
• Log P: 1.9311817
• Molar Refractivity: 57.3148 cm^3
• Polarizability: 22.21611 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A