2-Buta-1,3-diynyl-5-but-3-en-1-ynylthiophene
PubChem CID: 5315560
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene, 2-(Buta-1,3-diynyl)-5-(but-3-en-1-ynyl) thiophene, CHEBI:228965 |
|---|---|
| Topological Polar Surface Area | 28.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C12H6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVLQCDBLHFENOC-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -5.624 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.968 |
| Compound Name | 2-Buta-1,3-diynyl-5-but-3-en-1-ynylthiophene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.019 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.019 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 182.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.446946784615384 |
| Inchi | InChI=1S/C12H6S/c1-3-5-7-11-9-10-12(13-11)8-6-4-2/h1,4,9-10H,2H2 |
| Smiles | C=CC#CC1=CC=C(S1)C#CC#C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ephedra Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Garcinia Lucida (Plant) Rel Props:Source_db:cmaup_ingredients