5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene
PubChem CID: 440357
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| Compound Synonyms | 5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene, 1137-87-7, ABT7YQY6YB, 4-(5-(2-Thienyl)-2-thienyl)-3-butyn-1-ol, 3-Butyn-1-ol, 4-(5-(2-thienyl)-2-thienyl)-, 4-[2,2'-Bithiophen]-5-yl-3-Butyn-1-ol, CHEBI:16887, UNII-ABT7YQY6YB, 5-(4-hydroxy-1-butynyl)-2,2'-bithienyl, 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol, 5-(4-Hydroxy-1-butynyl)-2,2'-bithiophene, 5-(4-Hydroxy-but-1-ynyl)-2,2'-bithiophene, DTXSID40150533, 4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-1-ol, 4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol, 4-(2,2'-bithien-5-yl)but-3-yn-1-ol, 4-(2,2'-Bithiophen-5-yl)but-3-yn-1-ol, 5-4-HYDROXYBUT-1-YNYL-22-BITHIOPHENE, 3-Butyn-1-ol, 4-[2,2'-bithiophen]-5-yl-, 3-Butyn-1-ol, 4-[5-(2-thienyl)-2-thienyl]-, 4-[5-(2-Thienyl)-2-thienyl]-3-butyn-1-ol, 8CI, 4-(2,2'-Bithiophen-5-yl)-3-butyn-1-ol, 4-(2,2'-BITHIOPHEN)-5-YL-3-BUTYN-1-OL, 4-(5-(2-Thienyl)-2-thienyl)-3-butyn-1-ol, 8ci, 4-(5-(thiophen-2-yl)thiophen-2-yl)but-3-yn-1-ol, 3-BUTYN-1-OL, 4-(2,2'-BITHIOPHEN)-5-YL-, C04486, SCHEMBL498705, CHEMBL2252907, DTXCID1073024, LMFA12000354, 5-(4-hydroxy-1-butynyl)-2,2 '-bithiophene, 4-([2,2'-bithiophen]-5-yl)but-3-yn-1-ol, 4-[5-(2-thienyl)-2-thienyl]but-3-yn-1-ol, EN300-10013162, Q27102130 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC2)C1 |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | OCCC#Cccccs5)ccccs5 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Bi- and oligothiophenes |
| Description | Constituent of the roots of Tagetes minuta (Mexican marigold), Tagetes subspecies 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol is found in herbs and spices. |
| Scaffold Graph Node Level | C1CSC(C2CCCS2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 265.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-1-ol |
| Prediction Hob | 1.0 |
| Class | Bi- and oligothiophenes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10OS2 |
| Scaffold Graph Node Bond Level | c1csc(-c2cccs2)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASKPCVROMAYWEF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1666666666666666 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 3-Butyn-1-ol, 4-(5-(2-thienyl)-2-thienyl)-, 3-Butyn-1-ol, 4-[2,2'-bithiophen]-5-yl-, 4-(2,2'-bithien-5-yl)but-3-yn-1-ol, 4-(5-(2-Thienyl)-2-thienyl)-3-butyn-1-ol, 4-[2,2'-Bithiophen]-5-yl-3-butyn-1-ol, 4-[5-(2-Thienyl)-2-thienyl]-3-butyn-1-ol, 8CI, 5-(4-Hydroxy-1-butynyl)-2,2'-bithiophene, 5-(4-hydroxy-but-1-ynyl)-2,2'-bithiophene, 5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene, 5-4-HYDROXYBUT-1-YNYL-22-BITHIOPHENE, 5-(4-Hydroxy-but-1-ynyl)-2,2'-bithiophene, 4-(2,2'-Bithien-5-yl)but-3-yn-1-ol, 4-[5-(2-Thienyl)-2-thienyl]-3-butyn-1-ol, 8ci, 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene, 5-4-HYDROXYBUT-1-ynyl-22-bithiophene, 5-(4-hydroxy-1-butenyl)-2,2'-bithienyl |
| Substituent Name | Bithiophene, 2,5-disubstituted thiophene, Heteroaromatic compound, Thiophene, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aromatic heteromonocyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC#CC, csc |
| Compound Name | 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.017 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.017 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 234.3 |
| 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 |
| Esol | -4.142772333333333 |
| Inchi | InChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2 |
| Smiles | C1=CSC(=C1)C2=CC=C(S2)C#CCCO |
| 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 acyls |
- 1. Outgoing r'ship
FOUND_INto/from Echinops Setifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Echinopsis Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rhaponticum Uniflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:ISBN:9788172363093