Alpha-Terthienyl
PubChem CID: 65067
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| Compound Synonyms | 2,2':5',2''-Terthiophene, 1081-34-1, alpha-Terthienyl, alpha-Terthiophene, 2,2',5',2''-Terthienyl, 2,5-dithiophen-2-ylthiophene, .alpha.-Terthienyl, MFCD00012167, 2,2:5,2-Terthiophene, 0P77RAU2RR, 2,2':5'2''-Terthiophene, DTXSID2041206, CHEBI:10335, TERTHIENYL, ALPHA-, 5-(thiophen-2-yl)-2,2'-bithiophene, DTXCID0021206, .ALPHA.-TERTHIENYL [MI], 2,5-Di(2-thienyl)thiophene, 2,2':5',2''-Terthiophene (purified by sublimation), 2,2':5',2-Terthienyl, 2,5-bis(2-thienyl)thiophene, C12H8S3, 2,2,5,2''-terthiophene, UNII-0P77RAU2RR, Trithiophene, .a.-Terthienyl, 2,2'-5',2''-Terthiophene, 2,5-bis(thiophen-2-yl)thiophene, I+/--Terthienyl, .alpha.-Terthiophene, 2,2':5',2'-TERTHIOPHENE, Maybridge1_007704, 2,5-dithiophen-2-ylthiophen, BIDD:GT0270, CHEMBL90017, SCHEMBL147274, 2,2':5',2'-Terthiophene, MEGxp0_001543, SCHEMBL7035120, SCHEMBL7035123, 2,2':5',2''-Terthienyl, HMS563G04, [2,2', 5',2'']Terthiophene, 2,2' :5'-2''-Terthiophene, HY-N2048, Tox21_300648, CCG-45845, GEO-02224, AKOS005257658, 2,2'-Bithiophene, 5-(2-thienyl)-, 2,2\':5\',2\'\'-terthiophene, AC-4934, CS-W019822, DS-1915, SB66306, 2,2':5',2''-Terthiophene, 99%, NCGC00248126-01, NCGC00254556-01, SY021551, CAS-1081-34-1, NS00073939, S4982, T1196, alpha-Terthienyl, 2,5-Di(2-thienyl)thiophene, C08460, T40015, alpha-Terthienyl (2,2',5',2''-Terthiophene), 2,2':5',2''-Terthiophene, (=alpha-Terthienyl), Q3491255, SR-01000635590-1, BRD-K90438232-001-01-6, 2,2 inverted exclamation mark :5 inverted exclamation mark ,2 inverted exclamation mark inverted exclamation mark -Terthiophene, 2,2 inverted exclamation marka:5 inverted exclamation marka,2 inverted exclamation marka inverted exclamation marka-Terthiophene, 640-441-1, 99611-76-4 |
|---|---|
| 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 | ccscc5)ccccs5)ccccs5 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Bi- and oligothiophenes |
| Scaffold Graph Node Level | C1CSC(C2CCC(C3CCCS3)S2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 197.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P10275, Q16236, Q03181, P04792, P19838, P05412 |
| Iupac Name | 2,5-dithiophen-2-ylthiophene |
| Prediction Hob | 1.0 |
| Class | Bi- and oligothiophenes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.4 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H8S3 |
| Scaffold Graph Node Bond Level | c1csc(-c2ccc(-c3cccs3)s2)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXSFECAJUBPPFE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -6.715 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.488 |
| Synonyms | 2,2',5',2''-Terthienyl, alpha-Terthienyl, alpha-Terthiophene, Terthiophene, a-Terthienyl, Α-terthienyl, a-Terthiophene, Α-terthiophene, 2,2,5,2''-Terthiophene, 2,2',5', 2"-terthiophene, 2,10-di-(gamma,gamma-dimethylallyl)glycinol, alpha-terthienyl, α-terthienyl, α-terthiophene |
| Esol Class | Moderately soluble |
| Functional Groups | csc |
| Compound Name | Alpha-Terthienyl |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 247.979 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 247.979 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.4 |
| 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 |
| Esol | -5.4971614 |
| Inchi | InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H |
| Smiles | C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bi- and oligothiophenes |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cassia Renigera (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dracocephalum Rupestre (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Echinops Setifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Echinopsis Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ephedra Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Garcinia Lucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Phaseolus Lunatus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 11. Outgoing r'ship
FOUND_INto/from Piper Tuberculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Rhaponticum Uniflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:ISBN:9788185042053 - 15. Outgoing r'ship
FOUND_INto/from Trachycarpus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all