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Molecule
Pantoprazole Sulfide
CAS: 102625-64-9 · C16H15F2N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 102625-64-9
- Molecular Formula
- C16H15F2N3O3S
- Molecular Mass
- 367.38 g/mol
Identifiers
CAS Registry Number
102625-64-9
SMILES
COc1ccnc(CSc2nc3ccc(OC(F)F)cc3[nH]2)c1OC
InChI Key
UKILEIRWOYBGEJ-UHFFFAOYSA-N
InChI
InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
Names and Synonyms
- Pantoprazole Sulfide Common Name
- 1H-Benzimidazole, 6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]thio]- Synonym
- 1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]thio]- Synonym
- 6-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]thio]-1H-benzimidazole Synonym
- H 258/28 Synonym
- 5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]thio]-1H-benzimidazole Synonym
- 5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]thio]-1H-benzimidazole Synonym
- Pantoprazole sulfide Synonym
- Pantoprazole thioether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.38 g/mol | CAS Common Chemistry |
| 367.37700000000007 g/mol | RDKit | |
| 367.377 g/mol | RDKit | |
| 368.255 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)OC=1C=CC=2NC(=NC2C1)SCC3=NC=CC(OC)=C3OC | CAS Common Chemistry |
| InChI | InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=UKILEIRWOYBGEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-170 °C | CAS Common Chemistry |
| Name | Pantoprazole sulfide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 69.26 Ų | RDKit |
| 64.41 Ų | chempirical lib | |
| LogP | 3.868800000000003 | RDKit |
| 3.8688 | RDKit | |
| Molar Refractivity | 89.62770000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 367.08021878000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 367.38 g/mol. Edit any field — others recompute live.
