6$l^{6}-thia-1-azaspiro[3.3]heptane-6,6-dione

• ChemBase ID: 65345
• Molecular Formular: C5H9NO2S
• Molecular Mass: 147.19546
• Monoisotopic Mass: 147.03539953
• SMILES: C1C2(CS1(=O)=O)NCC2
• Canonical SMILES: O=S1(=O)CC2(C1)CCN2
• InChI: InChI=1S/C5H9NO2S/c7-9(8)3-5(4-9)1-2-6-5/h6H,1-4H2
• InChIKey: MOHSPTRYPOIDCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6$l^{6}-thia-1-azaspiro[3.3]heptane-6,6-dione
• IUPAC Traditional name: 6$l^{6}-thia-1-azaspiro[3.3]heptane-6,6-dione
• Synonyms: 6,6-Dioxo-6-thia-1-azaspiro[3.3]heptane

Database IDs

• CAS Number: 1272412-71-1
• MDL Number: MFCD18782893
• PubChem SID: 162031084
• PubChem CID: 56962208

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.088758
• LogD (pH = 7.4): -2.3560648
• Log P: -1.6605511
• Molar Refractivity: 32.7514 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: 96%