5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene
PubChem CID: 13939275
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| Compound Synonyms | 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene, CHEBI:174177, DTXSID601251963, 17257-06-6, 5-Ethenyl-5'-(1-propynyl)-2,2'-bithiophene, 2-ethenyl-5-(5-prop-1-ynylthiophen-2-yl)thiophene, 5-Ethenyl-5a(2)-(1-propyn-1-yl)-2,2a(2)-bithiophene |
|---|---|
| Topological Polar Surface Area | 56.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Description | Isolated from Tagetes erecta (African marigold) |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethenyl-5-(5-prop-1-ynylthiophen-2-yl)thiophene |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C13H10S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSPDHCUUQXDMTH-UHFFFAOYSA-N |
| Fcsp3 | 0.0769230769230769 |
| Logs | -6.642 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.453 |
| Synonyms | 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene, 5-Ethenyl-5'-(1-propynyl)-2,2'-bithiophene, Acti-dione benzoylacetate, Acti-dione, benzoylacetate, Actidione, benzoylacetate |
| Compound Name | 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.022 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.022 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 230.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.521246733333332 |
| Inchi | InChI=1S/C13H10S2/c1-3-5-11-7-9-13(15-11)12-8-6-10(4-2)14-12/h4,6-9H,2H2,1H3 |
| Smiles | CC#CC1=CC=C(S1)C2=CC=C(S2)C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Riparia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phlomoides Rotata (Plant) Rel Props:Source_db:cmaup_ingredients