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Molecule
(±)-Albendazole Sulfoxide
CAS: 54029-12-8 · C12H15N3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54029-12-8
- Molecular Formula
- C12H15N3O3S
- Molecular Mass
- 281.34 g/mol
Identifiers
CAS Registry Number
54029-12-8
SMILES
CCCS(=O)c1ccc2nc(N=C(O)OC)[nH]c2c1
InChI Key
VXTGHWHFYNYFFV-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
Names and Synonyms
- (±)-Albendazole Sulfoxide Common Name
- Carbamic acid, N-[6-(propylsulfinyl)-1H-benzimidazol-2-yl]-, methyl ester Synonym
- Carbamic acid, [5-(propylsulfinyl)-1H-benzimidazol-2-yl]-, methyl ester Synonym
- Albendazole sulfoxide Synonym
- RS 8852 Synonym
- Albendazole oxide Synonym
- Ricobendazole Synonym
- Rycobendazole Synonym
- (±)-Albendazole sulfoxide Synonym
- Methyl [5-(propylsulfinyl)-1H-benzimidazol-2-yl]carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.34 g/mol | CAS Common Chemistry |
| 281.337 g/mol | RDKit | |
| 282.338 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)NC1=NC=2C=CC(=CC2N1)S(=O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=VXTGHWHFYNYFFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218-220 °C | CAS Common Chemistry |
| Name | (±)-Albendazole sulfoxide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 87.57 Ų | RDKit |
| LogP | 2.2724 | RDKit |
| Molar Refractivity | 74.39290000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 281.08341234000005 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 = 281.34 g/mol. Edit any field — others recompute live.
