2$l^{6}-thia-6-azaspiro[3.3]heptane-2,2-dione

• ChemBase ID: 65343
• Molecular Formular: C5H9NO2S
• Molecular Mass: 147.19546
• Monoisotopic Mass: 147.03539953
• SMILES: C1C2(CS1(=O)=O)CNC2
• Canonical SMILES: O=S1(=O)CC2(C1)CNC2
• InChI: InChI=1S/C5H9NO2S/c7-9(8)3-5(4-9)1-6-2-5/h6H,1-4H2
• InChIKey: LXBXLDOZHMVJNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2$l^{6}-thia-6-azaspiro[3.3]heptane-2,2-dione
• IUPAC Traditional name: 2$l^{6}-thia-6-azaspiro[3.3]heptane-2,2-dione
• Synonyms: 2-Thia-6-azaspiro[3.3]heptane-2,2-dioxide

Database IDs

• CAS Number: 1263182-09-7
• MDL Number: MFCD17017544
• PubChem SID: 162031082
• PubChem CID: 55279073

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.9289193
• LogD (pH = 7.4): -3.5224218
• Log P: -1.85375
• Molar Refractivity: 33.7429 cm^3
• Polarizability: 14.238748 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%