1-thia-4-azaspiro[4.4]nonan-3-one

• ChemBase ID: 51005
• Molecular Formular: C7H11NOS
• Molecular Mass: 157.23334
• Monoisotopic Mass: 157.05613498
• SMILES: N1C2(SCC1=O)CCCC2
• Canonical SMILES: O=C1CSC2(N1)CCCC2
• InChI: InChI=1S/C7H11NOS/c9-6-5-10-7(8-6)3-1-2-4-7/h1-5H2,(H,8,9)
• InChIKey: URXPQDCEBDAVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-thia-4-azaspiro[4.4]nonan-3-one
• IUPAC Traditional name: 1-thia-4-azaspiro[4.4]nonan-3-one
• Synonyms: 1-Thia-4-azaspiro[4.4]nonan-3-one

Database IDs

• CAS Number: 72752-82-0
• MDL Number: MFCD00101404
• PubChem SID: 162055768
• PubChem CID: 2738070

CALCULATED PROPERTIES

• Acid pKa: 11.733761
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.72182024
• LogD (pH = 7.4): 0.7218026
• Log P: 0.7218204
• Molar Refractivity: 41.8304 cm^3
• Polarizability: 16.456062 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165 °C; 163-165°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%