BBTOAc
PubChem CID: 134812252
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| Compound Synonyms | BBTOAc, (E)-4-(thiophen-2-yl) but-1-en-3-yn-1-yl acetate, LMFA12000342 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CC=O)O/C=C/C#Cccccs5 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1CCSC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 269.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-4-thiophen-2-ylbut-1-en-3-ynyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8O2S |
| Scaffold Graph Node Bond Level | c1ccsc1 |
| Inchi Key | CNZCVNNPCHACGO-XVNBXDOJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | bbtoac |
| Esol Class | Soluble |
| Functional Groups | cC#C/C=C/OC(C)=O, csc |
| Compound Name | BBTOAc |
| Exact Mass | 192.025 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.025 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H8O2S/c1-9(11)12-7-3-2-5-10-6-4-8-13-10/h3-4,6-8H,1H3/b7-3+ |
| Smiles | CC(=O)O/C=C/C#CC1=CC=CS1 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699235