Thiophene A
PubChem CID: 100448
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| Compound Synonyms | Thiophene A, 2134-99-8, 2-hex-5-en-1,3-diynyl-5-prop-1-ynylthiophene, Y5IXF40LUG, BOHLMANN K4018, NSC-302303, 2-(hexa-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)thiophene, 2-(hexa-5-en-1,3-diynyl)-5-(propynyl)-thiophene, Thiophene, 2-(5-hexene-1,3-diynyl)-5-(1-propynyl)-, Thiophene-A, UNII-Y5IXF40LUG, SCHEMBL22733849, DTXSID20175608, LMFA12000347, NSC302303, NSC 302303, THIOPHENE, 2-(5-HEXEN-1,3-DIYNYL)-5-(1-PROPYNYL)-, 2-(5-HEXENE-1,3-DIYN-1-YL)-5-(1-PROPYN-1-YL)THIOPHENE, THIOPHENE, 2-(5-HEXENE-1,3-DIYN-1-YL)-5-(1-PROPYN-1-YL)- |
|---|---|
| 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-hex-5-en-1,3-diynyl-5-prop-1-ynylthiophene |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C13H8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHXZRHMQQRUVHF-UHFFFAOYSA-N |
| Fcsp3 | 0.0769230769230769 |
| Logs | -5.918 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.309 |
| Compound Name | Thiophene A |
| 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/c1-3-5-6-7-9-13-11-10-12(14-13)8-4-2/h3,10-11H,1H2,2H3 |
| Smiles | CC#CC1=CC=C(S1)C#CC#CC=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lycoris Squamigera (Plant) Rel Props:Source_db:cmaup_ingredients