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

• ChemBase ID: 113148
• Molecular Formular: C10H9NOS2
• Molecular Mass: 223.31456
• Monoisotopic Mass: 223.01255591
• SMILES: N1(C(=S)SCC1=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=S)SCC1=O
• InChI: InChI=1S/C10H9NOS2/c1-7-2-4-8(5-3-7)11-9(12)6-14-10(11)13/h2-5H,6H2,1H3
• InChIKey: UFIUHRONJXVXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: 3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• Synonyms: 2-Thioxo-3-p-tolyl-thiazolidin-4-one; 3-(4-methylphenyl)-2-thioxo-1,3-thiazolidin-4-one

Database IDs

• CAS Number: 3919-81-1
• MDL Number: MFCD00268237
• PubChem SID: 162097621
• PubChem CID: 99568

CALCULATED PROPERTIES

• Acid pKa: 17.404821
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0071611
• LogD (pH = 7.4): 3.0071611
• Log P: 3.0071611
• Molar Refractivity: 63.246 cm^3
• Polarizability: 24.627983 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Partition Coefficient: 1.969
• Hydrophobicity(logP): 2.463

Product Information

• Purity: 95%; 95+%