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1,4-Dithia-7-Azaspiro[4.4]Nonane-8-Carboxylic Acid, Hydrobromide (1:1), (8S)-
CAS: 75776-79-3 | C7H12BrNO2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75776-79-3
Molecular Formula:
C7H12BrNO2S2
Molecular Mass:
286.22 g/mol
Names and Synonyms:
1,4-Dithia-7-Azaspiro[4.4]Nonane-8-Carboxylic Acid, Hydrobromide (1:1), (8S)-
1,4-Dithia-7-azaspiro[4.4]nonane-8-carboxylic acid, hydrobromide (1:1), (8S)-
1,4-Dithia-7-azaspiro[4.4]nonane-8-carboxylic acid, hydrobromide, (S)-
Identifiers:
SMILES:
Br.O=C(O)[C@@H]1CC2(CN1)SCCS2
InChI:
InChI=1S/C7H11NO2S2.BrH/c9-6(10)5-3-7(4-8-5)11-1-2-12-7;/h5,8H,1-4H2,(H,9,10);1H/t5-;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.22 g/mol | CAS Common Chemistry |
| 286.21599999999995 g/mol | RDKit | |
| 284.949282724 g/mol | RDKit | |
| Canonical SMILES | Br.O=C(O)C1NCC2(SCCS2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO2S2.BrH/c9-6(10)5-3-7(4-8-5)11-1-2-12-7;/h5,8H,1-4H2,(H,9,10);1H/t5-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DXALUCGGSBGKIY-JEDNCBNOSA-N | CAS Common Chemistry |
| Name | 1,4-Dithia-7-azaspiro[4.4]nonane-8-carboxylic acid, hydrobromide (1:1), (8S)- | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 1.1871 | RDKit |
| Molar Refractivity | 62.012500000000024 | RDKit |
