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Molecule
Timolol
CAS: 26839-75-8 · C13H24N4O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26839-75-8
- Molecular Formula
- C13H24N4O3S
- Molecular Mass
- 316.43 g/mol
Identifiers
CAS Registry Number
26839-75-8
SMILES
CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
InChI Key
BLJRIMJGRPQVNF-JTQLQIEISA-N
InChI
InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1
Names and Synonyms
- Timolol Common Name
- 2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-, (2S)- Synonym
- 2-Propanol, 1-(tert-butylamino)-3-[(4-morpholino-1,2,5-thiadiazol-3-yl)oxy]-, (S)-(-)- Synonym
- 2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-, (S)- Synonym
- 1,2,5-Thiadiazole, 2-propanol deriv. Synonym
- (2S)-1-[(1,1-Dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-2-propanol Synonym
- Timolol Synonym
- (-)-Timolol Synonym
- l-Timolol Synonym
- (S)-Timolol Synonym
- L-Timolol Synonym
- (-)-S-Timolol Synonym
- Oftensin Synonym
- Arutimol Synonym
- (2S)-1-(tert-Butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol Synonym
- (2S)-1-(tert-Butylamino)-3-[(4-morpholino-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.43 g/mol | CAS Common Chemistry |
| 316.4270000000002 g/mol | RDKit | |
| 316.427 g/mol | RDKit | |
| Canonical SMILES | OC(COC1=NSN=C1N2CCOCC2)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BLJRIMJGRPQVNF-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 71.5-72.5 °C | CAS Common Chemistry |
| Name | Timolol | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.74 Ų | RDKit |
| LogP | 0.5024999999999997 | RDKit |
| 0.5025 | RDKit | |
| Molar Refractivity | 82.19850000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8462 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 316.156911628 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
160
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40
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 = 316.43 g/mol. Edit any field — others recompute live.
