3-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 36988
• Molecular Formular: C11H11NOS2
• Molecular Mass: 237.34114
• Monoisotopic Mass: 237.02820598
• SMILES: N1(C(=O)CSC1=S)c1c(c(ccc1)C)C
• Canonical SMILES: O=C1CSC(=S)N1c1cccc(c1C)C
• InChI: InChI=1S/C11H11NOS2/c1-7-4-3-5-9(8(7)2)12-10(13)6-15-11(12)14/h3-5H,6H2,1-2H3
• InChIKey: FVQWFYNWBZZMII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00175320
• PubChem SID: 161000295
• PubChem CID: 1373096

CALCULATED PROPERTIES

• Acid pKa: 17.403841
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5205827
• LogD (pH = 7.4): 3.5205827
• Log P: 3.5205827
• Molar Refractivity: 68.2872 cm^3
• Polarizability: 26.394588 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false