Echinoynethiophene A
PubChem CID: 10263246
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| Compound Synonyms | Echinoynethiophene A, 64165-98-6, Thiophene E, ECHIYNETHIOPHENE A, 6-(5-prop-1-ynylthiophen-2-yl)hexa-3,5-diyne-1,2-diol, Echinoynethiophene A, Thiophene A dio, 6-(5-(Prop-1-yn-1-yl)thiophen-2-yl)hexa-3,5-diyne-1,2-diol, 6-[5-(PROP-1-YN-1-YL)THIOPHEN-2-YL]HEXA-3,5-DIYNE-1,2-DIOL, PCA16598, AKOS032948533, FS-8915, CS-0024228 |
|---|---|
| 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 | 6-(5-prop-1-ynylthiophen-2-yl)hexa-3,5-diyne-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C13H10O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFTNGUFZSYFSLQ-UHFFFAOYSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -3.811 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.362 |
| Compound Name | Echinoynethiophene A |
| 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 | -2.4977356 |
| Inchi | InChI=1S/C13H10O2S/c1-2-5-12-8-9-13(16-12)7-4-3-6-11(15)10-14/h8-9,11,14-15H,10H2,1H3 |
| Smiles | CC#CC1=CC=C(S1)C#CC#CC(CO)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinopsis Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhaponticum Uniflorum (Plant) Rel Props:Source_db:cmaup_ingredients