(2S)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol
PubChem CID: 86310851
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| 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 | 1.0 |
| Iupac Name | (2S)-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-NSHDSACASA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -5.141 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.503 |
| Compound Name | (2S)-1-chloro-4-(5-penta-1,3-diynylthiophen-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/t11-/m0/s1 |
| Smiles | CC#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