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S-Allylcysteine
CAS: 21593-77-1 | C6H11NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21593-77-1
Molecular Formula:
C6H11NO2S
Molecular Mass:
161.23 g/mol
Names and Synonyms:
S-Allylcysteine
L-Cysteine, S-2-propen-1-yl-
Alanine, 3-(allylthio)-, L-
L-Cysteine, S-2-propenyl-
Alanine, 3-(allylthio)-
S-2-Propen-1-yl-L-cysteine
S-Allyl-L-cysteine
3-(Allylthio)-L-alanine
S-Allylcysteine
S-2-Propenylcysteine
S-(2-Propenyl)-L-cysteine
Deoxyalliin
(+)-S-Allylcysteine
NSC 96449
PMK-S 005
(2R)-2-Amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid
(2R)-2-Azaniumyl-3-prop-2-enylsulfanylpropanoate
S-1-Propenylmercaptocysteine
Identifiers:
SMILES:
C=CCSC[C@H](N)C(=O)O
InChI:
InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1
Key Properties
Melting Point
218-219 °C @ Solvent: Ethanol, 50%
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.23 g/mol | CAS Common Chemistry |
| 161.226 g/mol | RDKit | |
| 161.051049592 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/S-Allylcysteine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CSCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFAHNWWNDFHPOH-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 218-219 °C @ Solvent: Ethanol, 50% | CAS Common Chemistry |
| Name | (+)-S-Allylcysteine | CAS Common Chemistry |
| S-Allylcysteine | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 0.31749999999999995 | RDKit |
| Molar Refractivity | 43.13320000000001 | RDKit |
