Back to Search
Albendazole-2-Aminosulfone
CAS: 80983-34-2 | C10H13N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80983-34-2
Molecular Formula:
C10H13N3O2S
Molecular Mass:
239.30 g/mol
Names and Synonyms:
Albendazole-2-Aminosulfone
1H-Benzimidazol-2-amine, 6-(propylsulfonyl)-
1H-Benzimidazol-2-amine, 5-(propylsulfonyl)-
6-(Propylsulfonyl)-1H-benzimidazol-2-amine
5-Propylsulfonyl-1H-benzimidazol-2-amine
SKF 81038
Albendazole-2-aminosulfone
2-Aminoalbendazole sulfone
2-Amino-5-1H-propylsulfonylbenzimidazole
2-Amino-5-propylsulphonylbenzimidazole
Identifiers:
SMILES:
CCCS(=O)(=O)c1ccc2[nH]c(=N)[nH]c2c1
InChI:
InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13)
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 | 239.30 g/mol | CAS Common Chemistry |
| 239.30000000000004 g/mol | RDKit | |
| 239.072847656 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C=1C=CC=2N=C(N)NC2C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=WTPBIYSMFKUQKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Albendazole-2-aminosulfone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 89.57 Ų | RDKit |
| LogP | 1.1591699999999998 | RDKit |
| Molar Refractivity | 60.84790000000002 | RDKit |
