3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzonitrile

• ChemBase ID: 265669
• Molecular Formular: C11H8N2O2S
• Molecular Mass: 232.25842
• Monoisotopic Mass: 232.03064851
• SMILES: N1(C(=O)SCC1=O)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C(=O)CSC1=O
• InChI: InChI=1S/C11H8N2O2S/c12-5-8-2-1-3-9(4-8)6-13-10(14)7-16-11(13)15/h1-4H,6-7H2
• InChIKey: WKBNKRHXUBMWPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzonitrile
• IUPAC Traditional name: 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzonitrile
• Synonyms: 3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzonitrile

Database IDs

• MDL Number: MFCD14705819
• PubChem SID: 164321579
• PubChem CID: 47002479

CALCULATED PROPERTIES

• Acid pKa: 18.072763
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5264812
• LogD (pH = 7.4): 1.5264812
• Log P: 1.5264812
• Molar Refractivity: 60.7705 cm^3
• Polarizability: 23.206434 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.301

Product Information

• Purity: 95%