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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
L-Proline, 1-[(2S)-3-mercapto-2-methyl-1-oxopropyl]-
L-Proline, 1-(3-mercapto-2-methyl-1-oxopropyl)-, (S)-
1-[(2S)-3-Mercapto-2-methyl-1-oxopropyl]-L-proline
SQ 14225
Captopril
Capoten
SA 333
(-)-Captopril
L-Captopril
Tensiomin
S-Captopril
Novocaptopril
Lopril
Captoril
Tensobon
Acepress
Acepril
Tensoprel
Captolane
Cesplon
Acediur
Aceplus
Hipertil
Alopresin
Garranil
Dilabar
Lopirin
(-)-1-[(2S)-3-Mercapto-2-methyl-1-oxopropyl]-L-proline
Angiopril
Capotril
Farcopril
Hypopress
Captotec
CaptoHexal
Zapto
Captomax
Facopril
Lotensine
Captopril Generis
Captopril Mepha
Captopril GP
Captopril ratiopharm
Capton
Aceten 25
Aceten
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 |
