(5S,7R)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-3,3-dione

• ChemBase ID: 241513
• Molecular Formular: C10H17NO2S
• Molecular Mass: 215.31248
• Monoisotopic Mass: 215.09799979
• SMILES: S1(=O)(=O)N[C@@H]2C3(C([C@@H](C2)CC3)(C)C)C1
• Canonical SMILES: O=S1(=O)N[C@@H]2C3(C1)CC[C@H](C2)C3(C)C
• InChI: InChI=1S/C10H17NO2S/c1-9(2)7-3-4-10(9)6-14(12,13)11-8(10)5-7/h7-8,11H,3-6H2,1-2H3/t7-,8+,10?/m1/s1
• InChIKey: DPJYJNYYDJOJNO-HHCGNCNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,7R)-10,10-dimethyl-3λ^6-thia-4-azatricyclo[5.2.1.0^1,^5]decane-3,3-dione
• IUPAC Traditional name: (5S,7R)-10,10-dimethyl-3λ^6-thia-4-azatricyclo[5.2.1.0^1,^5]decane-3,3-dione
• Synonyms: (5S,7R)-10,10-dimethyl-3$l^{6}-thia-4-azatricyclo[5.2.1.0^{1,5}]decane-3,3-dione

Database IDs

• PubChem SID: 164297423
• PubChem CID: 71756804

CALCULATED PROPERTIES

• Acid pKa: 10.407443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5864519
• LogD (pH = 7.4): 0.5860786
• Log P: 0.58645666
• Molar Refractivity: 53.6538 cm^3
• Polarizability: 22.299479 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.312

Product Information

• Purity: 95%