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

• ChemBase ID: 113149
• Molecular Formular: C10H9NOS2
• Molecular Mass: 223.31456
• Monoisotopic Mass: 223.01255591
• SMILES: N1(C(=S)SCC1=O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1C(=S)SCC1=O
• InChI: InChI=1S/C10H9NOS2/c1-7-3-2-4-8(5-7)11-9(12)6-14-10(11)13/h2-5H,6H2,1H3
• InChIKey: SWXZAZUMBRCACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23522-38-5
• MDL Number: MFCD00087336
• PubChem SID: 162097962
• PubChem CID: 95741

CALCULATED PROPERTIES

• Acid pKa: 17.404032
• 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: 24.628387 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.006

Product Information

• Purity: 95+%