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Molecule
Alliin
CAS: 556-27-4 · C6H11NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 556-27-4
- Molecular Formula
- C6H11NO3S
- Molecular Mass
- 177.23 g/mol
Identifiers
CAS Registry Number
556-27-4
SMILES
C=CC[S@](=O)C[C@H](N)C(=O)O
InChI Key
XUHLIQGRKRUKPH-DYEAUMGKSA-N
InChI
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1
Names and Synonyms
- Alliin Common Name
- L-Cysteine, S-2-propen-1-yl-, S-oxide, [S(S)]- Synonym
- Alanine, 3-(allylsulfinyl)-, (S)-L- Synonym
- L-Alanine, 3-(2-propenylsulfinyl)-, (S)- Synonym
- Alanine, 3-(allylsulfinyl)- Synonym
- L-Alanine, 3-[(S)-2-propenylsulfinyl]- Synonym
- Alliin Synonym
- S-Allyl-L-cysteine-(+)-sulfoxide Synonym
- (+)-L-Alliin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.23 g/mol | CAS Common Chemistry |
| 177.22499999999997 g/mol | RDKit | |
| 177.225 g/mol | RDKit | |
| 177.218 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alliin | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CS(=O)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XUHLIQGRKRUKPH-DYEAUMGKSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | Alliin | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | -0.6669999999999991 | RDKit |
| -0.667 | RDKit | |
| Molar Refractivity | 43.68460000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 177.045964212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 = 177.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO3S.
