(S)-Acetoin
PubChem CID: 447765
Connections displayed (default: 10).
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| Compound Synonyms | (S)-Acetoin, (3S)-3-hydroxybutan-2-one, (S)-2-Acetoin, (+)-acetoin, 78183-56-9, S,3-HYDROXYBUTAN-2-ONE, 2-Butanone, 3-hydroxy-, (3S)-, L-(+)-acetoin, (S)-acetylmethylcarbinol, CHEBI:15687, (3S)-3-hydroxy-2-butanone, (3S)-3-oxidanylbutan-2-one, 1p28, DB02788, C01769, A828564 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 6.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 58.6 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-hydroxybutan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C4H8O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROWKJAVDOGWPAT-VKHMYHEASA-N |
| Fcsp3 | 0.75 |
| Logs | -0.022 |
| Rotatable Bond Count | 1.0 |
| Logd | -1.686 |
| Compound Name | (S)-Acetoin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 88.0524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 88.0524 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 88.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.13125720000000002 |
| Inchi | InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1 |
| Smiles | C[C@@H](C(=O)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients