6,7-dihydro-5H-spiro[1-benzothiophene-4,4'-imidazolidine]-2',5'-dione

• ChemBase ID: 234305
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: C12(C(=O)NC(=O)N1)c1c(scc1)CCC2
• Canonical SMILES: C1CCc2c(C31NC(=O)NC3=O)ccs2
• InChI: InChI=1S/C10H10N2O2S/c13-8-10(12-9(14)11-8)4-1-2-7-6(10)3-5-15-7/h3,5H,1-2,4H2,(H2,11,12,13,14)
• InChIKey: CWFRYKWJIHQOFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dihydro-5H-spiro[1-benzothiophene-4,4'-imidazolidine]-2',5'-dione
• IUPAC Traditional name: 6,7-dihydro-5H-spiro[1-benzothiophene-4,4'-imidazolidine]-2',5'-dione
• Synonyms: 6,7-dihydro-2'H,5H,5'H-spiro[1-benzothiophene-4,4'-imidazolidine]-2',5'-dione

Database IDs

• CAS Number: 69300-50-1
• MDL Number: MFCD05267728
• PubChem SID: 164290215
• PubChem CID: 3870362

CALCULATED PROPERTIES

• Acid pKa: 9.804275
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4040527
• LogD (pH = 7.4): 1.402385
• Log P: 1.4040741
• Molar Refractivity: 54.9242 cm^3
• Polarizability: 20.996952 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): 1.116

Product Information

• Purity: 95%