6-(4-methylbenzenesulfonyl)-2-thia-6-azaspiro[3.3]heptane

• ChemBase ID: 117119
• Molecular Formular: C12H15NO2S2
• Molecular Mass: 269.383
• Monoisotopic Mass: 269.05442073
• SMILES: S(=O)(=O)(N1CC2(C1)CSC2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC2(C1)CSC2
• InChI: InChI=1S/C12H15NO2S2/c1-10-2-4-11(5-3-10)17(14,15)13-6-12(7-13)8-16-9-12/h2-5H,6-9H2,1H3
• InChIKey: BWJOGTHPNZKDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylbenzenesulfonyl)-2-thia-6-azaspiro[3.3]heptane
• IUPAC Traditional name: 6-(4-methylbenzenesulfonyl)-2-thia-6-azaspiro[3.3]heptane
• Synonyms: 6-[(4-methylphenyl)sulfonyl]-2-thia-6-azaspiro[3.3]heptane

Database IDs

• MDL Number: MFCD21092023
• PubChem SID: 162102271
• PubChem CID: 56724855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8917954
• LogD (pH = 7.4): 1.8917954
• Log P: 1.8917954
• Molar Refractivity: 70.7231 cm^3
• Polarizability: 28.18467 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.973

Product Information

• Purity: 95%