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Molecule
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
Identifiers
CAS Registry Number
80983-34-2
SMILES
CCCS(=O)(=O)c1ccc2[nH]c(=N)[nH]c2c1
InChI Key
WTPBIYSMFKUQKY-UHFFFAOYSA-N
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)
Names and Synonyms
- Albendazole-2-Aminosulfone Synonym
- 1H-Benzimidazol-2-amine, 6-(propylsulfonyl)- Synonym
- 1H-Benzimidazol-2-amine, 5-(propylsulfonyl)- Synonym
- 6-(Propylsulfonyl)-1H-benzimidazol-2-amine Synonym
- 5-Propylsulfonyl-1H-benzimidazol-2-amine Synonym
- SKF 81038 Synonym
- Albendazole-2-aminosulfone Synonym
- 2-Aminoalbendazole sulfone Synonym
- 2-Amino-5-1H-propylsulfonylbenzimidazole Synonym
- 2-Amino-5-propylsulphonylbenzimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.30 g/mol | CAS Common Chemistry |
| 239.30000000000004 g/mol | RDKit | |
| 239.3 g/mol | RDKit | |
| 240.301 g/mol | chempirical lib | |
| 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 |
| 1.1592 | RDKit | |
| Molar Refractivity | 60.84790000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 239.072847656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 239.30 g/mol. Edit any field — others recompute live.
