5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid

• ChemBase ID: 113263
• Molecular Formular: C8H11NO3S2
• Molecular Mass: 233.30784
• Monoisotopic Mass: 233.01803522
• SMILES: N1(C(=S)SCC1=O)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCN1C(=S)SCC1=O
• InChI: InChI=1S/C8H11NO3S2/c10-6-5-14-8(13)9(6)4-2-1-3-7(11)12/h1-5H2,(H,11,12)
• InChIKey: KVEUMEOQMJZFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid
• IUPAC Traditional name: 5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid
• Synonyms: 5-(4-Oxo-2-thioxo-thiazolidin-3-yl)-pentanoic acid; 5-(4-oxo-2-thioxo-1,3-thiazolidin-3-yl)pentanoic acid

Database IDs

• MDL Number: MFCD01917768
• PubChem SID: 162097869
• PubChem CID: 1990415

CALCULATED PROPERTIES

• Acid pKa: 4.3612113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.116525054
• LogD (pH = 7.4): -1.6335896
• Log P: 1.2840073
• Molar Refractivity: 58.5672 cm^3
• Polarizability: 23.038038 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Partition Coefficient: 0.494
• Hydrophobicity(logP): 0.075

Product Information

• Purity: 95%; 95+%