4-(methylsulfanyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid

• ChemBase ID: 113225
• Molecular Formular: C8H11NO3S3
• Molecular Mass: 265.37284
• Monoisotopic Mass: 264.99010622
• SMILES: N1(C(=S)SCC1=O)C(C(=O)O)CCSC
• Canonical SMILES: CSCCC(N1C(=S)SCC1=O)C(=O)O
• InChI: InChI=1S/C8H11NO3S3/c1-14-3-2-5(7(11)12)9-6(10)4-15-8(9)13/h5H,2-4H2,1H3,(H,11,12)
• InChIKey: WIZXHORZEMILIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
• Synonyms: 4-(Methylthio)-2-(4-oxo-2-thioxo-1,3-thiazolidin-3-yl)butanoic acid

Database IDs

• MDL Number: MFCD00449880
• PubChem SID: 162097804
• PubChem CID: 2769981

CALCULATED PROPERTIES

• Acid pKa: 3.8427374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12697291
• LogD (pH = 7.4): -1.7082758
• Log P: 1.5339574
• Molar Refractivity: 66.0944 cm^3
• Polarizability: 26.103605 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.639

Product Information

• Purity: 95+%