[(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate
PubChem CID: 122182401
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| Compound Synonyms | CHEMBL3594098 |
|---|---|
| Topological Polar Surface Area | 71.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C12H14O3S |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWKCZCDJWGKWSE-AEZGRPFRSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.03 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.955 |
| Compound Name | [(2R)-2-hydroxy-2-phenylethyl] (E)-3-methylsulfanylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.066 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.066 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 238.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2763096 |
| Inchi | InChI=1S/C12H14O3S/c1-16-8-7-12(14)15-9-11(13)10-5-3-2-4-6-10/h2-8,11,13H,9H2,1H3/b8-7+/t11-/m0/s1 |
| Smiles | CS/C=C/C(=O)OC[C@@H](C1=CC=CC=C1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bellevalia Eigii (Plant) Rel Props:Source_db:cmaup_ingredients