(1S,5S,7S)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-3,3-dione

• ChemBase ID: 69942
• Molecular Formular: C10H17NO2S
• Molecular Mass: 215.31248
• Monoisotopic Mass: 215.09799979
• SMILES: S1(=O)(=O)N[C@@H]2[C@]3(C1)CC[C@@H](C2)C3(C)C
• Canonical SMILES: O=S1(=O)N[C@@H]2[C@]3(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+/m0/s1
• InChIKey: DPJYJNYYDJOJNO-OYNCUSHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S,7S)-10,10-dimethyl-3λ^6-thia-4-azatricyclo[5.2.1.0^1,^5]decane-3,3-dione; (1S,5S,7S)-10,10-dimethyl-3$l^{6}-thia-4-azatricyclo[5.2.1.0^{1,5}]decane-3,3-dione
• IUPAC Traditional name: (1S,5S,7S)-10,10-dimethyl-3λ^6-thia-4-azatricyclo[5.2.1.0^1,^5]decane-3,3-dione; (1S,5S,7S)-10,10-dimethyl-3$l^{6}-thia-4-azatricyclo[5.2.1.0^{1,5}]decane-3,3-dione
• Synonyms: (1S)-(-)-2,10-Camphorsultam

Database IDs

• CAS Number: 94594-90-8
• MDL Number: MFCD00066271
• PubChem SID: 162035667
• PubChem CID: 6916014

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%