2-(Penta-1,3-diynyl)-5-(4-hydroxybut-1-ynyl)-thiophene
PubChem CID: 14890287
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| Compound Synonyms | CHEMBL2252904, 2-(penta-1,3-diynyl)-5-(4-hydroxybut-1-ynyl)-thiophene |
|---|---|
| Topological Polar Surface Area | 48.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C13H10OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGRYPUZVMYTRRW-UHFFFAOYSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -4.982 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.604 |
| Compound Name | 2-(Penta-1,3-diynyl)-5-(4-hydroxybut-1-ynyl)-thiophene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 214.045 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.045 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 214.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1132584666666663 |
| Inchi | InChI=1S/C13H10OS/c1-2-3-4-7-12-9-10-13(15-12)8-5-6-11-14/h9-10,14H,6,11H2,1H3 |
| Smiles | CC#CC#CC1=CC=C(S1)C#CCCO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all