2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

• ChemBase ID: 36986
• Molecular Formular: C10H6F3NOS2
• Molecular Mass: 277.2859496
• Monoisotopic Mass: 276.98429048
• SMILES: N1(C(=O)CSC1=S)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C1CSC(=S)N1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H6F3NOS2/c11-10(12,13)6-1-3-7(4-2-6)14-8(15)5-17-9(14)16/h1-4H,5H2
• InChIKey: AJEXEUDSGYIZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• IUPAC Traditional name: 2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• Synonyms: 2-Thioxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

Database IDs

• CAS Number: 57669-54-2
• MDL Number: MFCD03184514
• PubChem SID: 161000293
• PubChem CID: 322307

CALCULATED PROPERTIES

• Acid pKa: 17.404053
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3715882
• LogD (pH = 7.4): 3.3715882
• Log P: 3.3715882
• Molar Refractivity: 64.1785 cm^3
• Polarizability: 23.97409 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false