(6S)-11,11-dimethyl-5-oxa-3λ6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane-3,3-dione

• ChemBase ID: 300763
• Molecular Formular: C10H15NO3S
• Molecular Mass: 229.296
• Monoisotopic Mass: 229.07726435
• SMILES: CC1(C2CCC31CS(=O)(=O)N1[C@@]3(C2)O1)C
• Canonical SMILES: O=S1(=O)CC23[C@]4(N1O4)CC(C3(C)C)CC2
• InChI: InChI=1S/C10H15NO3S/c1-8(2)7-3-4-9(8)6-15(12,13)11-10(9,5-7)14-11/h7H,3-6H2,1-2H3/t7?,9?,10-,11?/m0/s1
• InChIKey: GBBJBUGPGFNISJ-YYZZLRJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-11,11-dimethyl-5-oxa-3λ^6-thia-4-azatetracyclo[6.2.1.0^1,^6.0^4,^6]undecane-3,3-dione
• IUPAC Traditional name: (6S)-11,11-dimethyl-5-oxa-3λ^6-thia-4-azatetracyclo[6.2.1.0^1,^6.0^4,^6]undecane-3,3-dione
• Synonyms: (1R)-(-)-(10-Camphorsulfonyl)oxaziridine; (1R)-(-)-2,N-Epoxy-exo-10,2-bornanesultam; (1R,2S)-(-)-2,N-Epoxy-10,2-camphorsultam

Database IDs

• CAS Number: 104372-31-8
• MDL Number: MFCD00075428
• Beilstein Number: 6274369

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0614272
• LogD (pH = 7.4): 1.0614272
• Log P: 1.0614272
• Molar Refractivity: 53.2171 cm^3
• Polarizability: 22.321064 Å^3
• Polar Surface Area: 49.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170°C
• Optical Rotation: -44 (c=2.2 in chloroform)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%