5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene
PubChem CID: 440356
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene, 1219-28-9, 4-(5-(2-Thienyl)-2-thienyl)-3-butyn-1-ol acetate, 5-(4-acetoxy-1-butynyl)-2,2'-bithiophene, 3-Butyn-1-ol, 4-(5-(2-thienyl)-2-thienyl)-, acetate, 4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl acetate, 5-(4-acetoxy-1-butynyl)-2,2'-bithienyl, 5-(4-acetoxybut-1-ynyl)-2-2'-bithiophene, 4-(2,2'-bithien-5-yl)but-3-yn-1-yl acetate, 3-Butyn-1-ol, 4-[5-(2-thienyl)-2-thienyl]-, acetate, C04485, SCHEMBL4738045, CHEBI:17181, DTXSID90153433, LMFA12000355, 5-(4-Acetoxyl-1-butynyl)-2,2'-dithiophene, 5-4-ACETOXYBUT-1-YNYL-2-2-BITHIOPHENE, 4-(2,2'-Bithiophen-5-yl)but-3-yn-1-yl acetate, 4-([2,2'-bithiophen]-5-yl)but-3-yn-1-yl acetate, Q27102253, 3-Butyn-1-ol, 4-[2,2'-bithiophen]-5-yl-, acetate, 3-Butyn-1-ol, 4-[2,2'-bithiophen]-5-yl-, 1-acetate, 4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-1-yl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC2)C1 |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CC=O)OCCC#Cccccs5)ccccs5 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Bi- and oligothiophenes |
| Description | Isolated from Tagetes subspecies [DFC]. 5-(4-Acetoxy-1-butynyl)-2,2'-bithiophene is found in herbs and spices. |
| Scaffold Graph Node Level | C1CSC(C2CCCS2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 355.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl acetate |
| Class | Bi- and oligothiophenes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O2S2 |
| Scaffold Graph Node Bond Level | c1csc(-c2cccs2)c1 |
| Inchi Key | KHPAKGUGOFYJNA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3-Butyn-1-ol, 4-(5-(2-thienyl)-2-thienyl)-, acetate, 4-(2,2'-Bithien-5-yl)but-3-yn-1-yl acetate, 4-(5-(2-Thienyl)-2-thienyl)-3-butyn-1-ol acetate, 5-(4-Acetoxybut-1-ynyl)-2-2'-bithiophene, 5-(4-acetoxybut-1-ynyl)-2,2'-bithiophene, 5-4-ACETOXYBUT-1-ynyl-2-2-bithiophene, 4-(5-(2-Thienyl)-2-thienyl)-3-butyn-1-ol acetic acid, 5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene, 4-([2,2'-Bithiophen]-5-yl)but-3-yn-1-yl acetic acid, 5-(4-acetoxy-1-butenyl)-2,2'-bithienyl |
| Substituent Name | Bithiophene, 2,5-disubstituted thiophene, Heteroaromatic compound, Acetate salt, Thiophene, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteromonocyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O, cC#CC, csc |
| Compound Name | 5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene |
| Kingdom | Organic compounds |
| Exact Mass | 276.028 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.028 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 276.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3 |
| Smiles | CC(=O)OCCC#CC1=CC=C(S1)C2=CC=CS2 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bi- and oligothiophenes |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:ISBN:9788172363093