(2R)-4-(5-buta-1,3-diynylthiophen-2-yl)-1-chlorobut-3-yn-2-ol
PubChem CID: 162974787
Connections displayed (default: 10).
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| Topological Polar Surface Area | 48.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-4-(5-buta-1,3-diynylthiophen-2-yl)-1-chlorobut-3-yn-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C12H7ClOS |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDWVTFUECRWWOG-SNVBAGLBSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.635 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.911 |
| Compound Name | (2R)-4-(5-buta-1,3-diynylthiophen-2-yl)-1-chlorobut-3-yn-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 233.991 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 233.991 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0193500666666666 |
| Inchi | InChI=1S/C12H7ClOS/c1-2-3-4-11-7-8-12(15-11)6-5-10(14)9-13/h1,7-8,10,14H,9H2/t10-/m1/s1 |
| Smiles | C#CC#CC1=CC=C(S1)C#C[C@H](CCl)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Lucida (Plant) Rel Props:Source_db:cmaup_ingredients