3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 113453
• Molecular Formular: C9H7NO2S2
• Molecular Mass: 225.28738
• Monoisotopic Mass: 224.99182047
• SMILES: N1(C(=S)SCC1=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)N1C(=S)SCC1=O
• InChI: InChI=1S/C9H7NO2S2/c11-7-3-1-6(2-4-7)10-8(12)5-14-9(10)13/h1-4,11H,5H2
• InChIKey: YUUFJQSSWHKSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• Synonyms: 3-(4-Hydroxy-phenyl)-2-thioxo-thiazolidin-4-one

Database IDs

• CAS Number: 21346-21-4
• MDL Number: MFCD00595772
• PubChem SID: 162098392
• PubChem CID: 210591

CALCULATED PROPERTIES

• Acid pKa: 9.132695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.190074
• LogD (pH = 7.4): 2.1822605
• Log P: 2.1901746
• Molar Refractivity: 60.1857 cm^3
• Polarizability: 23.465397 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.363

Product Information

• Purity: 95+%