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

• ChemBase ID: 117340
• Molecular Formular: C10H10N2OS2
• Molecular Mass: 238.3292
• Monoisotopic Mass: 238.02345495
• SMILES: N1(C(=S)SCC1=O)CCc1ccncc1
• Canonical SMILES: O=C1CSC(=S)N1CCc1ccncc1
• InChI: InChI=1S/C10H10N2OS2/c13-9-7-15-10(14)12(9)6-3-8-1-4-11-5-2-8/h1-2,4-5H,3,6-7H2
• InChIKey: GZDMOZZJDFUYIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986880
• PubChem SID: 162102448
• PubChem CID: 33679355

CALCULATED PROPERTIES

• Acid pKa: 18.187366
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5149548
• LogD (pH = 7.4): 1.6295072
• Log P: 1.6312433
• Molar Refractivity: 65.6379 cm^3
• Polarizability: 25.648035 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.661

Product Information

• Purity: 95+%