1-thia-4-azaspiro[4.6]undecan-3-one

• ChemBase ID: 50996
• Molecular Formular: C9H15NOS
• Molecular Mass: 185.2865
• Monoisotopic Mass: 185.08743511
• SMILES: N1C2(SCC1=O)CCCCCC2
• Canonical SMILES: O=C1CSC2(N1)CCCCCC2
• InChI: InChI=1S/C9H15NOS/c11-8-7-12-9(10-8)5-3-1-2-4-6-9/h1-7H2,(H,10,11)
• InChIKey: SYZBSJBKYDCRAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-thia-4-azaspiro[4.6]undecan-3-one
• IUPAC Traditional name: 1-thia-4-azaspiro[4.6]undecan-3-one
• Synonyms: 1-Thia-4-azaspiro[4.6]undecan-3-one

Database IDs

• MDL Number: MFCD00101409
• PubChem SID: 162055759
• PubChem CID: 50853177

CALCULATED PROPERTIES

• Acid pKa: 11.906315
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6109576
• LogD (pH = 7.4): 1.6109458
• Log P: 1.6109577
• Molar Refractivity: 51.0324 cm^3
• Polarizability: 20.130854 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153 °C; 151-153°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%