4-(2,4-disulfanylidene-1,3-thiazolidin-3-yl)butanoic acid

• ChemBase ID: 253596
• Molecular Formular: C7H9NO2S3
• Molecular Mass: 235.34686
• Monoisotopic Mass: 234.97954153
• SMILES: N1(C(=S)SCC1=S)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=S)CSC1=S
• InChI: InChI=1S/C7H9NO2S3/c9-6(10)2-1-3-8-5(11)4-13-7(8)12/h1-4H2,(H,9,10)
• InChIKey: VBPOMYQMXTULDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-disulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
• IUPAC Traditional name: 4-(2,4-disulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
• Synonyms: 4-(2,4-dithioxo-1,3-thiazolidin-3-yl)butanoic acid

Database IDs

• CAS Number: 60708-95-4
• MDL Number: MFCD09040604
• PubChem SID: 164309506
• PubChem CID: 12296269

CALCULATED PROPERTIES

• Acid pKa: 4.6648026
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.835746
• LogD (pH = 7.4): -0.9420072
• Log P: 1.7293082
• Molar Refractivity: 61.9571 cm^3
• Polarizability: 24.514309 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.818

Product Information

• Purity: 95%