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Captopril
CAS: 62571-86-2 | C9H15NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62571-86-2
Molecular Formula:
C9H15NO3S
Molecular Weight:
217.28999999999996 g/mol
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
Identifiers:
SMILES:
C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 217.28999999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 217.07726434 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 14 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 57.61 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6279000000000001 | RDKit |
| molecular_mass | 217.29 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1N(C(=O)C(C)CS)CCC1 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=FAKRSMQSSFJEIM-RQJHMYQMSA-N None | Legacy Database |
| cas-melting-point | 103-104 °C None | Legacy Database |
| cas-name | Captopril None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 55.38780000000003 | RDKit |