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

• ChemBase ID: 140047
• Molecular Formular: C10H17NO2S
• Molecular Mass: 215.31248
• Monoisotopic Mass: 215.09799979
• SMILES: CC1([C@H]2CC[C@]31CS(=O)(=O)N[C@H]3C2)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-NRPADANISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,7S)-10,10-dimethyl-3λ^6-thia-4-azatricyclo[5.2.1.0^1,^5]decane-3,3-dione
• IUPAC Traditional name: (1R,5S,7S)-10,10-dimethyl-3λ^6-thia-4-azatricyclo[5.2.1.0^1,^5]decane-3,3-dione
• Synonyms: (+)-10,2-Camphorsultam; (+)-exo-10,2-Bornanesultam; (1R,5S)-10,10-Dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide; L-2,10-Camphorsultam; (1R)-(+)-2,10-Camphorsultam; (+)-10,2-Camphorsultam; (+)-10,2-樟脑磺内酰胺; (+)-exo-10,2-莰烷磺内酰胺; (1R,5S)-10,10-二甲基-3-硫杂-4-氮三环[5.2.1.01,5]癸烷-3,3-二氧化物; L-2,10-樟脑磺内酰胺; (1R)-(+)-2,10-樟脑磺内酰胺; (+)-10,2-樟脑磺内酰胺

Database IDs

• CAS Number: 108448-77-7
• MDL Number: MFCD00151762
• Beilstein Number: 4675755
• PubChem SID: 24858456; 162234292
• PubChem CID: 719751

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: 181-185 °C; 185-187 °C(lit.)
• Optical Rotation: [α]20/D +32°, c = 5 in chloroform; [α]20/D +33±1°, c = 1% in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C10H17NO2S

DETAILS

Sigma Aldrich - 305804

Packaging
1 g in glass bottle