2-(2-sulfanylethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 29853
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)CCS
• Canonical SMILES: SCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C10H9NO2S/c12-9-7-3-1-2-4-8(7)10(13)11(9)5-6-14/h1-4,14H,5-6H2
• InChIKey: UHOPWFKONJYLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-sulfanylethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2-sulfanylethyl)isoindole-1,3-dione
• Synonyms: 2-(2-Mercaptoethyl)isoindoline-1,3-dione

Database IDs

• CAS Number: 4490-75-9
• MDL Number: MFCD00023091
• PubChem SID: 160993160
• PubChem CID: 96248

CALCULATED PROPERTIES

• Acid pKa: 10.064169
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.322448
• LogD (pH = 7.4): 1.3215867
• Log P: 1.322459
• Molar Refractivity: 56.6864 cm^3
• Polarizability: 20.886063 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%