Sulfonium, (2-carboxyethyl)dimethyl-
PubChem CID: 23737
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| Compound Synonyms | 44743-29-5, (2-Carboxyethyl)dimethylsulfonium, Sulfonium, (2-carboxyethyl)dimethyl-, DTXSID00196290, 3-(Dimethyl-Lambda~4~-Sulfanyl)propanoic Acid, DQY, SCHEMBL1311046, 2-carboxyethyl(dimethyl)sulanium, DTXCID10118781, CHEBI:230554, (2-carboxyethyl)(dimethyl)sulfonium, propanoic acid, 3-dimethylsulfonio-, (2-CARBOXYETHYL)DIMETHYLSULFANIUM |
|---|---|
| Topological Polar Surface Area | 38.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 80.5 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-carboxyethyl(dimethyl)sulfanium |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C5H11O2S+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | DFPOZTRSOAQFIK-UHFFFAOYSA-O |
| Fcsp3 | 0.8 |
| Logs | 0.229 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.663 |
| Compound Name | Sulfonium, (2-carboxyethyl)dimethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 135.048 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 135.048 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 135.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6269399999999998 |
| Inchi | InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3/p+1 |
| Smiles | C[S+](C)CCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients