3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 229218
• Molecular Formular: C8H7NO2S2
• Molecular Mass: 213.27668
• Monoisotopic Mass: 212.99182047
• SMILES: N1(C(=S)SCC1=O)Cc1occc1
• Canonical SMILES: O=C1CSC(=S)N1Cc1ccco1
• InChI: InChI=1S/C8H7NO2S2/c10-7-5-13-8(12)9(7)4-6-2-1-3-11-6/h1-3H,4-5H2
• InChIKey: POEGXFNVFURMLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: 3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• Synonyms: 3-Furan-2-ylmethyl-2-thioxo-thiazolidin-4-one

Database IDs

• CAS Number: 4703-95-1
• MDL Number: MFCD00030652
• PubChem SID: 164285128
• PubChem CID: 557397

CALCULATED PROPERTIES

• Acid pKa: 18.17687
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6205012
• LogD (pH = 7.4): 1.6205012
• Log P: 1.6205012
• Molar Refractivity: 55.4307 cm^3
• Polarizability: 21.582865 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.473

Product Information

• Purity: 95%