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Molecule
Rabeprazole-Thioether
CAS: 117977-21-6 · C18H21N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117977-21-6
- Molecular Formula
- C18H21N3O2S
- Molecular Mass
- 343.45 g/mol
Identifiers
CAS Registry Number
117977-21-6
SMILES
COCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C
InChI Key
BSXAHDOWMOSVAP-UHFFFAOYSA-N
InChI
InChI=1S/C18H21N3O2S/c1-13-16(19-9-8-17(13)23-11-5-10-22-2)12-24-18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)
Names and Synonyms
- Rabeprazole-Thioether Synonym
- 1H-Benzimidazole, 2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]thio]- Synonym
- 2-[[[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methyl]thio]-1H-benzimidazole Synonym
- H 295/43 Synonym
- 2-[[[3-Methyl-4-(3-methoxypropoxy)-2-pyridyl]methyl]thio]-1H-benzimidazole Synonym
- Rabeprazole-thioether Synonym
- 2-[((4-(3-Methoxypropoxy)-3-methylpyridine-2-yl)methyl)thio]-1H-benzimidazole Synonym
- 2-(((4-(3-Methoxypropoxy)-3-methylpyridin-2-yl)methyl)thio)-1H-benzo[d]imidazole Synonym
- 2-[[4-(3-Methoxypropoxy)-3-methylpyridin-2-yl]methylsulfanyl]-1H-benzimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 343.45 g/mol | CAS Common Chemistry |
| 343.45200000000006 g/mol | RDKit | |
| 343.452 g/mol | RDKit | |
| 344.33 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=CC(OCCCOC)=C(C1CSC2=NC=3C=CC=CC3N2)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H21N3O2S/c1-13-16(19-9-8-17(13)23-11-5-10-22-2)12-24-18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=BSXAHDOWMOSVAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-112 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | Rabeprazole-thioether | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 60.03 Ų | RDKit |
| 55.18 Ų | chempirical lib | |
| LogP | 3.9739200000000023 | RDKit |
| 3.9739 | RDKit | |
| Molar Refractivity | 96.61670000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 343.1354479120001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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 = 343.45 g/mol. Edit any field — others recompute live.
