2,2'-Bithiophene, 5-(3-buten-1-ynyl)-5'-methyl-
PubChem CID: 3083681
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| Compound Synonyms | 2,2'-Bithiophene, 5-(3-buten-1-ynyl)-5'-methyl-, 5-(3-Buten-1-ynyl)-5'-methyl-2,2'-bithiophene, 1137-83-3, 5-(but-3-en-1-yn-1-yl)-5'-methyl-2,2'-bithiophene, MEGxp0_001542, DTXSID80150532, OZUJLEZCMIGWSN-UHFFFAOYSA-N, LMFA12000352, 5'-methyl-5-(3-buten-1-ynyl)-2,2'-bithienyl, 5'-(methyl)-5-(3-buten-1-ynyl)-2,2'-bithienyl |
|---|---|
| Topological Polar Surface Area | 56.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C13H10S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZUJLEZCMIGWSN-UHFFFAOYSA-N |
| Fcsp3 | 0.0769230769230769 |
| Logs | -6.403 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.428 |
| Compound Name | 2,2'-Bithiophene, 5-(3-buten-1-ynyl)-5'-methyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.022 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.022 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 230.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.192046733333333 |
| Inchi | InChI=1S/C13H10S2/c1-3-4-5-11-7-9-13(15-11)12-8-6-10(2)14-12/h3,6-9H,1H2,2H3 |
| Smiles | CC1=CC=C(S1)C2=CC=C(S2)C#CC=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buphthalmum Salicifolium (Plant) Rel Props:Source_db:cmaup_ingredients