2-sulfanylidene-1,3-thiazolidin-5-one

• ChemBase ID: 123371
• Molecular Formular: C3H3NOS2
• Molecular Mass: 133.19202
• Monoisotopic Mass: 132.96560572
• SMILES: S1C(=S)NCC1=O
• Canonical SMILES: O=C1CNC(=S)S1
• InChI: InChI=1S/C3H3NOS2/c5-2-1-4-3(6)7-2/h1H2,(H,4,6)
• InChIKey: FDEUSQGAAOSCEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylidene-1,3-thiazolidin-5-one
• IUPAC Traditional name: 2-sulfanylidene-1,3-thiazolidin-5-one
• Synonyms: 2-thioxothiazolidin-5-one

Database IDs

• PubChem SID: 162217724
• PubChem CID: 1387483

CALCULATED PROPERTIES

• Acid pKa: 5.6218004
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.40360728
• LogD (pH = 7.4): -0.27878264
• Log P: 0.6121053
• Molar Refractivity: 33.5305 cm^3
• Polarizability: 13.301551 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true