2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 250692
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: N1(C(=O)C2C(C1=O)CCCC2)C(C(=O)O)CCSC
• Canonical SMILES: CSCCC(N1C(=O)C2C(C1=O)CCCC2)C(=O)O
• InChI: InChI=1S/C13H19NO4S/c1-19-7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h8-10H,2-7H2,1H3,(H,17,18)
• InChIKey: WGKQAQJOMIDECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(1,3-dioxo-hexahydroisoindol-2-yl)-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-(1,3-dioxooctahydro-2H-isoindol-2-yl)-4-(methylthio)butanoic acid

Database IDs

• MDL Number: MFCD07686055
• PubChem SID: 164306602
• PubChem CID: 16226797

CALCULATED PROPERTIES

• Acid pKa: 3.870613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19426762
• LogD (pH = 7.4): -1.7887611
• Log P: 1.4397644
• Molar Refractivity: 71.3941 cm^3
• Polarizability: 28.1556 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 1.196

Product Information

• Purity: 95%