10,10-dimethyl-4λ6-thia-3-azatricyclo[5.2.1.02,6]decane-4,4-dione

• ChemBase ID: 295374
• Molecular Formular: C10H17NO2S
• Molecular Mass: 215.31248
• Monoisotopic Mass: 215.09799979
• SMILES: CC1(C2CCC1C1C2CS(=O)(=O)N1)C
• Canonical SMILES: O=S1(=O)CC2C(N1)C1C(C2CC1)(C)C
• InChI: InChI=1S/C10H17NO2S/c1-10(2)7-3-4-8(10)9-6(7)5-14(12,13)11-9/h6-9,11H,3-5H2,1-2H3
• InChIKey: IHFYOCYXHWUKQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,10-dimethyl-4λ^6-thia-3-azatricyclo[5.2.1.0^2,^6]decane-4,4-dione
• IUPAC Traditional name: 10,10-dimethyl-4λ^6-thia-3-azatricyclo[5.2.1.0^2,^6]decane-4,4-dione
• Synonyms: (2R)-(-)-Bornane-10,2-sultam; (1S,2R)-(-)-10,2-Camphorsultam; (1S,2R)-(-)-2,10-樟脑磺内酰胺

Database IDs

• CAS Number: 94594-90-8
• MDL Number: MFCD00066271
• Beilstein Number: 83811
• PubChem SID: 180680905
• PubChem CID: 145281

CALCULATED PROPERTIES

• Acid pKa: 10.621199
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.45907497
• LogD (pH = 7.4): 0.45884675
• Log P: 0.45907786
• Molar Refractivity: 53.7825 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: 181-186°C
• Optical Rotation: -33 (c=1 in ethanol)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%