4-(5-Pent-3-en-1-ynylthiophen-2-yl)but-3-yn-1-ol
PubChem CID: 162925954
Connections displayed (default: 10).
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| Topological Polar Surface Area | 48.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 344.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(5-pent-3-en-1-ynylthiophen-2-yl)but-3-yn-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C13H12OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASXSXWBTTYQRGL-UHFFFAOYSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -4.556 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.869 |
| Compound Name | 4-(5-Pent-3-en-1-ynylthiophen-2-yl)but-3-yn-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.061 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 216.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.283257666666666 |
| Inchi | InChI=1S/C13H12OS/c1-2-3-4-7-12-9-10-13(15-12)8-5-6-11-14/h2-3,9-10,14H,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