2-(But-3-en-1-ynyl)-5-(penta-1,3-diynyl)-thiophene
PubChem CID: 14262770
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| Compound Synonyms | SCHEMBL22763660, 2-(but-3-en-1-ynyl)-5-(penta-1,3-diynyl)-thiophene |
|---|---|
| Topological Polar Surface Area | 28.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-but-3-en-1-ynyl-5-penta-1,3-diynylthiophene |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C13H8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANIAOEHACLPLEY-UHFFFAOYSA-N |
| Fcsp3 | 0.0769230769230769 |
| Logs | -5.88 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.229 |
| Compound Name | 2-(But-3-en-1-ynyl)-5-(penta-1,3-diynyl)-thiophene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 196.035 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.035 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 196.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8411845142857137 |
| Inchi | InChI=1S/C13H8S/c1-3-5-7-9-13-11-10-12(14-13)8-6-4-2/h4,10-11H,2H2,1H3 |
| Smiles | CC#CC#CC1=CC=C(S1)C#CC=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ficus Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lycoris Squamigera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Piper Tuberculatum (Plant) Rel Props:Source_db:cmaup_ingredients