4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanethioamide

• ChemBase ID: 267735
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCC(=S)N
• Canonical SMILES: NC(=S)CCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H12N2O2S/c13-10(17)6-3-7-14-11(15)8-4-1-2-5-9(8)12(14)16/h1-2,4-5H,3,6-7H2,(H2,13,17)
• InChIKey: MAOSRRBZNPOFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanethioamide
• IUPAC Traditional name: 4-(1,3-dioxoisoindol-2-yl)butanethioamide
• Synonyms: 4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanethioamide

Database IDs

• MDL Number: MFCD09949271
• PubChem SID: 164323645
• PubChem CID: 13499354

CALCULATED PROPERTIES

• Acid pKa: 13.006995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.003667
• LogD (pH = 7.4): 1.003668
• Log P: 1.0036833
• Molar Refractivity: 69.5636 cm^3
• Polarizability: 26.063602 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.422

Product Information

• Purity: 95%