3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 75137
• Molecular Formular: C9H7NOS2
• Molecular Mass: 209.28798
• Monoisotopic Mass: 208.99690585
• SMILES: S1C(=S)N(c2ccccc2)C(=O)C1
• Canonical SMILES: O=C1CSC(=S)N1c1ccccc1
• InChI: InChI=1S/C9H7NOS2/c11-8-6-13-9(12)10(8)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: DVRWEKGUWZINTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: 3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• Synonyms: N-Phenyl-rhodanine; 3-Phenyl-2-thioxo-1,3-thiazolidin-4-one

Database IDs

• CAS Number: 1457-46-1
• MDL Number: MFCD00100196
• PubChem SID: 162040055
• PubChem CID: 73822

CALCULATED PROPERTIES

• Acid pKa: 17.404108
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4937398
• LogD (pH = 7.4): 2.4937398
• Log P: 2.4937398
• Molar Refractivity: 58.2048 cm^3
• Polarizability: 22.86282 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant