S-Allyl-L-cysteine sulfoxide
PubChem CID: 15558642
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| Compound Synonyms | Alliin, (+/-)-L-Alliin, 556-27-4, S-Allyl-D-cysteine Sulfoxide, (2S)-2-Amino-3-prop-2-enylsulfinylpropanoic acid, 1195577-61-7, (2S)-3-(allylsulfinyl)-2-aminopropanoic acid, S-Allyl-L-cysteine sulfoxide, ACSO, ()-Alliin, MFCD28978375, SCHEMBL9927486, MFCD00151977, (2S)-3-(allylsulfinyl)-2-aminopropanoicacid, F17717, (2S)-2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid |
|---|---|
| Topological Polar Surface Area | 99.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-amino-3-prop-2-enylsulfinylpropanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -3.5 |
| Molecular Formula | C6H11NO3S |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUHLIQGRKRUKPH-ITDPFOOWSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.928 |
| Rotatable Bond Count | 5.0 |
| Logd | -1.686 |
| Compound Name | S-Allyl-L-cysteine sulfoxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 177.046 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 177.046 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 177.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.6151050000000005 |
| 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?/m1/s1 |
| Smiles | C=CCS(=O)C[C@H](C(=O)O)N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients