3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 44240
• Molecular Formular: C10H9NOS2
• Molecular Mass: 223.31456
• Monoisotopic Mass: 223.01255591
• SMILES: N1(C(=S)SCC1=O)Cc1ccccc1
• Canonical SMILES: O=C1CSC(=S)N1Cc1ccccc1
• InChI: InChI=1S/C10H9NOS2/c12-9-7-14-10(13)11(9)6-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: ZFHVUMCTGGAWBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: 3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one
• Synonyms: 3-Benzyl-2-thioxo-1,3-thiazolan-4-one; 3-Benzylrhodanine; 3-Benzyl-2-thioxo-1,3-thiazolidin-4-one

Database IDs

• CAS Number: 10574-69-3
• MDL Number: MFCD00086924
• PubChem SID: 162049003
• PubChem CID: 97673

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.5602546
• Log P: 2.5602546
• Molar Refractivity: 63.0398 cm^3
• Polarizability: 24.709757 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 18.180176
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5602546

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%