7-methanesulfonyl-2-thia-7-azaspiro[4.4]nonane

• ChemBase ID: 65380
• Molecular Formular: C8H15NO2S2
• Molecular Mass: 221.3402
• Monoisotopic Mass: 221.05442073
• SMILES: C1C2(CCS1)CCN(C2)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)N1CCC2(C1)CSCC2
• InChI: InChI=1S/C8H15NO2S2/c1-13(10,11)9-4-2-8(6-9)3-5-12-7-8/h2-7H2,1H3
• InChIKey: HBKOFJRXYHQZLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methanesulfonyl-2-thia-7-azaspiro[4.4]nonane
• IUPAC Traditional name: 7-methanesulfonyl-2-thia-7-azaspiro[4.4]nonane
• Synonyms: 7-Methylsulfonyl-2-thia-7-azaspiro[4.4]nonane

Database IDs

• CAS Number: 77415-66-8
• MDL Number: MFCD18839253
• PubChem SID: 162031119
• PubChem CID: 12691872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.15882964
• LogD (pH = 7.4): -0.15882964
• Log P: -0.15882964
• Molar Refractivity: 55.0429 cm^3
• Polarizability: 22.41776 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%