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Molecule
3H-3A,6-Methano-2,1-Benzisothiazole, 4,5,6,7-Tetrahydro-8,8-Dimethyl-, 2,2-Dioxide, (3Ar,6S)-
CAS: 107869-45-4 · C10H15NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107869-45-4
- Molecular Formula
- C10H15NO2S
- Molecular Mass
- 213.30 g/mol
Identifiers
CAS Registry Number
107869-45-4
SMILES
CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N=C3C2
InChI Key
ZAHOEBNYVSWBBW-XVKPBYJWSA-N
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/t7-,10-/m0/s1
Names and Synonyms
- 3H-3A,6-Methano-2,1-Benzisothiazole, 4,5,6,7-Tetrahydro-8,8-Dimethyl-, 2,2-Dioxide, (3Ar,6S)- Synonym
- 3H-3a,6-Methano-2,1-benzisothiazole, 4,5,6,7-tetrahydro-8,8-dimethyl-, 2,2-dioxide, (3aR,6S)- Synonym
- 3H-3a,6-Methano-2,1-benzisothiazole, 4,5,6,7-tetrahydro-8,8-dimethyl-, 2,2-dioxide, (3aR)- Synonym
- (1R)-10,10-Dimethyl-3λ[6]-thia-4-azatricyclo[5.2.1.0[1,5]]dec-4-ene-3,3-dione Synonym
- (1R)-10,10-Dimethyl-3-thia-4-azatricyclo[5.2.1.0[1,5]]dec-4-ene-3,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.30 g/mol | CAS Common Chemistry |
| 213.302 g/mol | RDKit | |
| 213.295 g/mol | chempirical lib | |
| Canonical SMILES | O=S1(=O)N=C2CC3CCC2(C1)C3(C)C | CAS Common Chemistry |
| 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/t7-,10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZAHOEBNYVSWBBW-XVKPBYJWSA-N | CAS Common Chemistry |
| Name | 3H-3a,6-Methano-2,1-benzisothiazole, 4,5,6,7-tetrahydro-8,8-dimethyl-, 2,2-dioxide, (3aR,6S)- | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.5 Ų | RDKit |
| LogP | 1.5971000000000002 | RDKit |
| 1.5971 | RDKit | |
| Molar Refractivity | 54.77680000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 213.08234972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 213.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO2S.
