2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethanethioamide

• ChemBase ID: 256792
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=S)N
• Canonical SMILES: NC(=S)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C10H8N2O2S/c11-8(15)5-12-9(13)6-3-1-2-4-7(6)10(12)14/h1-4H,5H2,(H2,11,15)
• InChIKey: LYDPYVLIZGQINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethanethioamide
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)ethanethioamide
• Synonyms: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethanethioamide

Database IDs

• MDL Number: MFCD09934751
• PubChem SID: 164312702
• PubChem CID: 24696128

CALCULATED PROPERTIES

• Acid pKa: 11.756616
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47777462
• LogD (pH = 7.4): 0.47779146
• Log P: 0.47800937
• Molar Refractivity: 60.1092 cm^3
• Polarizability: 22.391077 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.735

Product Information

• Purity: 95%