10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]dec-4-ene-3,3-dione

• ChemBase ID: 163566
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: C12=NS(=O)(=O)CC31CCC(C2)C3(C)C
• Canonical SMILES: O=S1(=O)N=C2C3(C1)CCC(C2)C3(C)C
• InChI: InChI=1S/C10H15NO2S/c1-9(2)7-3-4-10(9)6-14(12,13)11-8(10)5-7/h7H,3-6H2,1-2H3
• InChIKey: ZAHOEBNYVSWBBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,10-dimethyl-3λ^6-thia-4-azatricyclo[5.2.1.0^1,^5]dec-4-ene-3,3-dione
• IUPAC Traditional name: 10,10-dimethyl-3λ^6-thia-4-azatricyclo[5.2.1.0^1,^5]dec-4-ene-3,3-dione
• Synonyms: (3aR,6S)-4,5,6,7-Tetrahydro-8,8-dimethyl-3H-3a,6-methano-2,1-benzisothiazole 2,2-Dioxide; (1R)-(+)-(10-Camphorsulfonyl)imine; (3aS,6R)-4,5,6,7-Tetrahydro-8,8-dimethyl-3H-3a,6-methano-2,1-benzisothiazole 2,2-Dioxide; (1S)-(-)-(10-Camphorsulfonyl)imine; (1S)-(-)-Camphorsulfonylimine; (1S)-(-)-樟脑内磺酰亚胺

Database IDs

• CAS Number: 60886-80-8; 107869-45-4
• MDL Number: MFCD00064576
• Beilstein Number: 85296
• PubChem SID: 162257701
• PubChem CID: 362687

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.98712236
• LogD (pH = 7.4): 0.98718524
• Log P: 0.987186
• Molar Refractivity: 53.1532 cm^3
• Polarizability: 21.891245 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Hot Methanol
• Apperance: White Cyrstalline Solid
• Melting Point: 226-228°C; 233-235°C; 236-238°C

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: 98+%

DETAILS

Toronto Research Chemicals - C175080

A useful synthetic intermediate. Used for asymmetric hydroxylation.

Toronto Research Chemicals - C175085

A useful synthetic intermediate. Used for asymmetric hydroxylation.