[5-(5-But-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate
PubChem CID: 5315563
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| Compound Synonyms | (5'-(but-3-en-1-yn-1-yl)-[2,2'-bithiophen]-5-yl)methyl acetate, CHEBI:191930, SYEWLUATUDURPR-UHFFFAOYSA-N, [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate, LMFA12000356, 5-methylaceto-5'-(3-buten-1-ynyl)-2,2'-bithienyl, 5'-(acetoxymethyl)-5-(3-buten-1-ynyl)-2,2'-bithienyl |
|---|---|
| Topological Polar Surface Area | 82.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C15H12O2S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYEWLUATUDURPR-UHFFFAOYSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -6.022 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.022 |
| Compound Name | [5-(5-But-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.028 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.028 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 288.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.216810284210526 |
| Inchi | InChI=1S/C15H12O2S2/c1-3-4-5-12-6-8-14(18-12)15-9-7-13(19-15)10-17-11(2)16/h3,6-9H,1,10H2,2H3 |
| Smiles | CC(=O)OCC1=CC=C(S1)C2=CC=C(S2)C#CC=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buphthalmum Salicifolium (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