2,2':5',2''-Terthiophene, 5-methyl-
PubChem CID: 176446
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| Compound Synonyms | 5-Methyl-2,2':5',2''-terthiophene, 2,2':5',2''-Terthiophene, 5-methyl-, 5-Methyl-alpha-terthiophene, 26905-73-7, DTXSID70181411, .alpha.-T Me deriv., SCHEMBL498537, 2-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene, DTXCID80103902, 5-Methyl-2,2':5',2'-terthiophene, 5-methyl-2,2',5',2''-terthiophene, 2-methyl-5-[5-(2-thienyl)-2-thienyl]thiophene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 84.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC(C3CCCC3)C2)C1 |
| Deep Smiles | Cccccs5)ccccs5)ccccs5 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Bi- and oligothiophenes |
| Scaffold Graph Node Level | C1CSC(C2CCC(C3CCCS3)S2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 243.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H10S3 |
| Scaffold Graph Node Bond Level | c1csc(-c2ccc(-c3cccs3)s2)c1 |
| Inchi Key | VSQXFWPDQQZSOA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 5-methyl-2,2',2'',5'-terthiophene |
| Esol Class | Moderately soluble |
| Functional Groups | csc |
| Compound Name | 2,2':5',2''-Terthiophene, 5-methyl- |
| Exact Mass | 261.994 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 261.994 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 262.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H10S3/c1-9-4-5-12(15-9)13-7-6-11(16-13)10-3-2-8-14-10/h2-8H,1H3 |
| Smiles | CC1=CC=C(S1)C2=CC=C(S2)C3=CC=CS3 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279