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Molecule
Captopril
CAS: 62571-86-2 · C9H15NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62571-86-2
- Molecular Formula
- C9H15NO3S
- Molecular Mass
- 217.29 g/mol
Identifiers
CAS Registry Number
62571-86-2
SMILES
C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
InChI Key
FAKRSMQSSFJEIM-RQJHMYQMSA-N
InChI
InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
Names and Synonyms
- Captopril Synonym
- L-Proline, 1-[(2S)-3-mercapto-2-methyl-1-oxopropyl]- Synonym
- L-Proline, 1-(3-mercapto-2-methyl-1-oxopropyl)-, (S)- Synonym
- 1-[(2S)-3-Mercapto-2-methyl-1-oxopropyl]-L-proline Synonym
- SQ 14225 Synonym
- Captopril Synonym
- Capoten Synonym
- SA 333 Synonym
- (-)-Captopril Synonym
- L-Captopril Synonym
- Tensiomin Synonym
- S-Captopril Synonym
- Novocaptopril Synonym
- Lopril Synonym
- Captoril Synonym
- Tensobon Synonym
- Acepress Synonym
- Acepril Synonym
- Tensoprel Synonym
- Captolane Synonym
- Cesplon Synonym
- Acediur Synonym
- Aceplus Synonym
- Hipertil Synonym
- Alopresin Synonym
- Garranil Synonym
- Dilabar Synonym
- Lopirin Synonym
- (-)-1-[(2S)-3-Mercapto-2-methyl-1-oxopropyl]-L-proline Synonym
- Angiopril Synonym
- Capotril Synonym
- Farcopril Synonym
- Hypopress Synonym
- Captotec Synonym
- CaptoHexal Synonym
- Zapto Synonym
- Captomax Synonym
- Facopril Synonym
- Lotensine Synonym
- Captopril Generis Synonym
- Captopril Mepha Synonym
- Captopril GP Synonym
- Captopril ratiopharm Synonym
- Capton Synonym
- Aceten 25 Synonym
- Aceten Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.29 g/mol | CAS Common Chemistry |
| 217.28999999999996 g/mol | RDKit | |
| 217.283 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1N(C(=O)C(C)CS)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FAKRSMQSSFJEIM-RQJHMYQMSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C | CAS Common Chemistry |
| Name | Captopril | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| LogP | 0.6279000000000001 | RDKit |
| 0.6279 | RDKit | |
| Molar Refractivity | 55.38780000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 217.07726434 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 = 217.29 g/mol. Edit any field — others recompute live.
