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Molecule
Lansoprazole Sulfide
CAS: 103577-40-8 · C16H14F3N3OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103577-40-8
- Molecular Formula
- C16H14F3N3OS
- Molecular Mass
- 353.37 g/mol
Identifiers
CAS Registry Number
103577-40-8
SMILES
Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1
InChI Key
CCHLMSUZHFPSFC-UHFFFAOYSA-N
InChI
InChI=1S/C16H14F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
Names and Synonyms
- Lansoprazole Sulfide Common Name
- 1H-Benzimidazole, 2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]thio]- Synonym
- 2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]thio]-1H-benzimidazole Synonym
- AG 1777 Synonym
- H 225/18 Synonym
- K 1252 Synonym
- 2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]thio]-1H-benzimidazole Synonym
- 2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]thio]benzimidazole Synonym
- Lansoprazole sulfide Synonym
- 2-[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]thio]-1H-benzimidazole Synonym
- 2-[[(3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl]thio]-1H-benzo[d]imidazole Synonym
- 2-[[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl]-1H-benzimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 353.37 g/mol | CAS Common Chemistry |
| 353.3690000000001 g/mol | RDKit | |
| 353.369 g/mol | RDKit | |
| 354.247 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)COC=1C=CN=C(C1C)CSC2=NC=3C=CC=CC3N2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=CCHLMSUZHFPSFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-116 °C | CAS Common Chemistry |
| Name | Lansoprazole sulfide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 50.800000000000004 Ų | RDKit |
| 50.8 Ų | RDKit | |
| 45.95 Ų | chempirical lib | |
| LogP | 4.499720000000003 | RDKit |
| 4.4997 | RDKit | |
| Molar Refractivity | 86.17870000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 353.080967728 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 353.37 g/mol. Edit any field — others recompute live.
