alpha-Terthienylmethanol
PubChem CID: 454740
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| Compound Synonyms | alpha-Terthienylmethanol, 13059-93-3, [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methanol, [2,2':5',2''-Terthiophene]-5-methanol, alpha-Terthienylmethal, 2,2':5',2''-Terthien-5-ylmethanol, CHEMBL90170, -Terthienylmethanol, 5-Hydroxymethyl-2,2',2''-terthiophene, 5-Hydroxymethyl-alpha-terthienyl, 5-hydroxymethyl-2,2':5',2''-Terthiophene, [2,2'-Bithiophene]-5-methanol, 5'-(2-thienyl)-, .alpha.-T OHMe deriv., SCHEMBL498783, [5-[5-(2-thienyl)-2-thienyl]-2-thienyl]methanol, DTXSID60332399, WAYZWWNNJZMQCQ-UHFFFAOYSA-N, HY-N2852, BDBM50035705, AKOS028108668, DA-60002, FS-10292, 5-hydroxymethyl-2,2':5',2'-terthiophene, [2,2':5',2''-Terthiophen]-5-ylmethanol, CS-0023430, 5-hydroxymethyl-(2,2':5',2'')-terthienyl, AE-508/09520031, 5-Hydroxymethyl-2,2',2''-terthiophene, 5-Hydroxymethyl--terthienyl, 5-hydroxymethyl-2,2':5',2''-Terthiophene, [2,2'-Bithiophene]-5-methanol, 5'-(2-thienyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC(C3CCCC3)C2)C1 |
| Deep Smiles | OCccccs5)ccccs5)ccccs5 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Bi- and oligothiophenes |
| Scaffold Graph Node Level | C1CSC(C2CCC(C3CCCS3)S2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P27487 |
| Iupac Name | [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT1592 |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H10OS3 |
| Scaffold Graph Node Bond Level | c1csc(-c2ccc(-c3cccs3)s2)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WAYZWWNNJZMQCQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0769230769230769 |
| Logs | -6.165 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.091 |
| Synonyms | alpha-terthienylmethanol, α-terthienyl-methanol |
| Esol Class | Moderately soluble |
| Functional Groups | CO, csc |
| Compound Name | alpha-Terthienylmethanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 277.989 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 277.989 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 278.4 |
| 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 |
| Esol | -4.994763776470588 |
| Inchi | InChI=1S/C13H10OS3/c14-8-9-3-4-12(16-9)13-6-5-11(17-13)10-2-1-7-15-10/h1-7,14H,8H2 |
| Smiles | C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ephedra Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Garcinia Lucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all