2-amino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one

• ChemBase ID: 13923
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: C12(COC(OC1)c1ccccc1)SC(=NC2=O)N
• Canonical SMILES: O=C1N=C(SC21COC(OC2)c1ccccc1)N
• InChI: InChI=1S/C12H12N2O3S/c13-11-14-10(15)12(18-11)6-16-9(17-7-12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,14,15)
• InChIKey: CPAJIRANTJPFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one
• IUPAC Traditional name: 2-amino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]dec-2-en-4-one
• Synonyms: 2-Amino-8-phenyl-7,9-dioxa-1-thia-3-aza-spiro[4.5]dec-2-en-4-one

Database IDs

• MDL Number: MFCD00848682
• PubChem SID: 160977230
• PubChem CID: 805265

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4127493
• LogD (pH = 7.4): 1.41275
• Log P: 1.41275
• Molar Refractivity: 66.697 cm^3
• Polarizability: 26.364408 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false