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

• ChemBase ID: 44239
• Molecular Formular: C9H6FNOS2
• Molecular Mass: 227.2784432
• Monoisotopic Mass: 226.98748404
• SMILES: N1(C(=S)SCC1=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1C(=S)SCC1=O
• InChI: InChI=1S/C9H6FNOS2/c10-6-1-3-7(4-2-6)11-8(12)5-14-9(11)13/h1-4H,5H2
• InChIKey: KQOPBWMREOTAOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• Synonyms: 3-(4-Fluorophenyl)-2-thioxo-1,3-thiazolan-4-one; 3-(4-fluorophenyl)-2-thioxo-1,3-thiazolidin-4-one; 3-(4-Fluorophenyl)-2-thioxo-1,3-thiazolan-4-one; 3-(4-Fluorophenyl)rhodanine

Database IDs

• CAS Number: 387-27-9
• MDL Number: MFCD00174810
• PubChem SID: 162049002
• PubChem CID: 324639

CALCULATED PROPERTIES

• Acid pKa: 17.404787
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6364417
• LogD (pH = 7.4): 2.6364417
• Log P: 2.6364417
• Molar Refractivity: 58.4212 cm^3
• Polarizability: 22.530725 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 2.107

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%