2-(1,1-dioxo-1λ6,2-thiazolidin-2-yl)hexanoic acid

• ChemBase ID: 241003
• Molecular Formular: C9H17NO4S
• Molecular Mass: 235.30058
• Monoisotopic Mass: 235.08782903
• SMILES: S1(=O)(=O)N(C(C(=O)O)CCCC)CCC1
• Canonical SMILES: CCCCC(N1CCCS1(=O)=O)C(=O)O
• InChI: InChI=1S/C9H17NO4S/c1-2-3-5-8(9(11)12)10-6-4-7-15(10,13)14/h8H,2-7H2,1H3,(H,11,12)
• InChIKey: MXGCACXGPOIQRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)hexanoic acid
• IUPAC Traditional name: 2-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)hexanoic acid
• Synonyms: 2-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)hexanoic acid

Database IDs

• MDL Number: MFCD12177037
• PubChem SID: 164296913
• PubChem CID: 43470457

CALCULATED PROPERTIES

• Acid pKa: 3.5973957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4867359
• LogD (pH = 7.4): -2.9328127
• Log P: 0.41113392
• Molar Refractivity: 55.185 cm^3
• Polarizability: 22.523064 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.448

Product Information

• Purity: 95%