3-(pyridin-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 233367
• Molecular Formular: C8H6N2OS2
• Molecular Mass: 210.27604
• Monoisotopic Mass: 209.99215482
• SMILES: N1(C(=S)SCC1=O)c1cnccc1
• Canonical SMILES: O=C1CSC(=S)N1c1cccnc1
• InChI: InChI=1S/C8H6N2OS2/c11-7-5-13-8(12)10(7)6-2-1-3-9-4-6/h1-4H,5H2
• InChIKey: KSXXJFQERZBGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99419-73-5
• MDL Number: MFCD01847264
• PubChem SID: 164289277
• PubChem CID: 2998490

CALCULATED PROPERTIES

• Acid pKa: 17.39708
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2600269
• LogD (pH = 7.4): 1.2758609
• Log P: 1.2760674
• Molar Refractivity: 56.0479 cm^3
• Polarizability: 21.96361 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.467

Product Information

• Purity: 95%