3-(2-hydroxy-2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 117387
• Molecular Formular: C11H11NO2S2
• Molecular Mass: 253.34054
• Monoisotopic Mass: 253.0231206
• SMILES: N1(C(=S)SCC1=O)CC(c1ccccc1)O
• Canonical SMILES: O=C1CSC(=S)N1CC(c1ccccc1)O
• InChI: InChI=1S/C11H11NO2S2/c13-9(8-4-2-1-3-5-8)6-12-10(14)7-16-11(12)15/h1-5,9,13H,6-7H2
• InChIKey: OQUMNYCRCHKAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: 3-(2-hydroxy-2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• Synonyms: 3-(2-hydroxy-2-phenylethyl)-2-thioxo-1,3-thiazolidin-4-one

Database IDs

• MDL Number: MFCD11986898
• PubChem SID: 162102312
• PubChem CID: 44116812

CALCULATED PROPERTIES

• Acid pKa: 14.075667
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9299196
• LogD (pH = 7.4): 1.9299195
• Log P: 1.9299196
• Molar Refractivity: 69.0023 cm^3
• Polarizability: 27.163338 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.232

Product Information

• Purity: 95+%