1-(5-Hepta-1,3,5-triynylthiophen-2-yl)ethane-1,2-diol
PubChem CID: 85603079
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| Topological Polar Surface Area | 68.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(5-hepta-1,3,5-triynylthiophen-2-yl)ethane-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C13H10O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | WADATKPAGZFMOI-UHFFFAOYSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -4.693 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.625 |
| Compound Name | 1-(5-Hepta-1,3,5-triynylthiophen-2-yl)ethane-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.04 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.04 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 230.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4317355999999997 |
| Inchi | InChI=1S/C13H10O2S/c1-2-3-4-5-6-7-11-8-9-13(16-11)12(15)10-14/h8-9,12,14-15H,10H2,1H3 |
| Smiles | CC#CC#CC#CC1=CC=C(S1)C(CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhaponticum Uniflorum (Plant) Rel Props:Source_db:cmaup_ingredients