1-[3-Hydroxy-5-(1-propynyl)-2-thiophenyl]ethanone
PubChem CID: 101411952
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| Compound Synonyms | CHEMBL4203000, 1-[3-hydroxy-5-(1-propynyl)-2-thiophenyl]ethanone |
|---|---|
| Topological Polar Surface Area | 65.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3-hydroxy-5-prop-1-ynylthiophen-2-yl)ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C9H8O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVRBIQRMKLACPG-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.142 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.207 |
| Compound Name | 1-[3-Hydroxy-5-(1-propynyl)-2-thiophenyl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 180.025 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.025 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 180.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.844046933333334 |
| Inchi | InChI=1S/C9H8O2S/c1-3-4-7-5-8(11)9(12-7)6(2)10/h5,11H,1-2H3 |
| Smiles | CC#CC1=CC(=C(S1)C(=O)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Sieversiana (Plant) Rel Props:Source_db:cmaup_ingredients