2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 245360
• Molecular Formular: C12H11NO4S
• Molecular Mass: 265.28504
• Monoisotopic Mass: 265.04087884
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C(C(=O)O)CSC
• Canonical SMILES: CSCC(N1C(=O)c2c(C1=O)cccc2)C(=O)O
• InChI: InChI=1S/C12H11NO4S/c1-18-6-9(12(16)17)13-10(14)7-4-2-3-5-8(7)11(13)15/h2-5,9H,6H2,1H3,(H,16,17)
• InChIKey: VPWARUZIPVCQGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)-3-(methylsulfanyl)propanoic acid
• Synonyms: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-(methylthio)propanoic acid

Database IDs

• CAS Number: 55582-20-2
• MDL Number: MFCD00686650
• PubChem SID: 164301270
• PubChem CID: 4961840

CALCULATED PROPERTIES

• Acid pKa: 3.184163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8927475
• LogD (pH = 7.4): -2.0487792
• Log P: 1.3994079
• Molar Refractivity: 67.1673 cm^3
• Polarizability: 25.16572 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.483

Product Information

• Purity: 95%