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Molecule
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
Identifiers
CAS Registry Number
21593-77-1
SMILES
C=CCSC[C@H](N)C(=O)O
InChI Key
ZFAHNWWNDFHPOH-YFKPBYRVSA-N
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
Names and Synonyms
- S-Allylcysteine Synonym
- L-Cysteine, S-2-propen-1-yl- Synonym
- Alanine, 3-(allylthio)-, L- Synonym
- L-Cysteine, S-2-propenyl- Synonym
- Alanine, 3-(allylthio)- Synonym
- S-2-Propen-1-yl-L-cysteine Synonym
- S-Allyl-L-cysteine Synonym
- 3-(Allylthio)-L-alanine Synonym
- S-Allylcysteine Synonym
- S-2-Propenylcysteine Synonym
- S-(2-Propenyl)-L-cysteine Synonym
- Deoxyalliin Synonym
- (+)-S-Allylcysteine Synonym
- NSC 96449 Synonym
- PMK-S 005 Synonym
- (2R)-2-Amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid Synonym
- (2R)-2-Azaniumyl-3-prop-2-enylsulfanylpropanoate Synonym
- S-1-Propenylmercaptocysteine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.23 g/mol | CAS Common Chemistry |
| 161.226 g/mol | RDKit | |
| 161.219 g/mol | chempirical lib | |
| 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 |
| 63.32 Ų | RDKit | |
| LogP | 0.31749999999999995 | RDKit |
| 0.3175 | RDKit | |
| Molar Refractivity | 43.13320000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 161.051049592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 161.23 g/mol. Edit any field — others recompute live.
