1-Chloro-4-(5-(penta-1,3-diyn-1-yl)thiophen-2-yl)but-3-yn-2-ol
PubChem CID: 5315834
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| Compound Synonyms | 26905-70-4, 1-Chloro-4-(5-(penta-1,3-diyn-1-yl)thiophen-2-yl)but-3-yn-2-ol, 2-(4-Chloro-3-hydroxy-1-butynyl)-5-(1,3-pentadiynyl)thiophene, 1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol, 2(-4-Chloro-3-hydroxy-1-butynyl)-5-1,(3-pentadiynyl)thiophene, 1-CHLORO-4-[5-(PENTA-1,3-DIYN-1-YL)THIOPHEN-2-YL]BUT-3-YN-2-OL, DTXSID60415691, DTXCID30366540, BBA90570, LMFA12000348, AKOS022184879, FS-9696 |
|---|---|
| Topological Polar Surface Area | 48.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C13H9ClOS |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSYBCKHAFOAQDX-UHFFFAOYSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -5.108 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.568 |
| Compound Name | 1-Chloro-4-(5-(penta-1,3-diyn-1-yl)thiophen-2-yl)but-3-yn-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.006 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.006 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.73 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0863008 |
| Inchi | InChI=1S/C13H9ClOS/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,15H,10H2,1H3 |
| Smiles | CC#CC#CC1=CC=C(S1)C#CC(CCl)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Agave Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Agave Sisalana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients