Thiophene, 3-methyl-2-pentadecyl-
PubChem CID: 573858
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| Compound Synonyms | Thiophene, 3-methyl-2-pentadecyl-, 3-Methyl-2-pentadecylthiophene #, XFFVIFATEGUVSA-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 28.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | CCCCCCCCCCCCCCCcsccc5C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1CCSC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 214.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-2-pentadecylthiophene |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 9.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H36S |
| Scaffold Graph Node Bond Level | c1ccsc1 |
| Inchi Key | XFFVIFATEGUVSA-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | 3-methyl-2-pentadecylthiophene |
| Esol Class | Poorly soluble |
| Functional Groups | csc |
| Compound Name | Thiophene, 3-methyl-2-pentadecyl- |
| Exact Mass | 308.254 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.254 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 308.6 |
| Gi Absorption | False |
| 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/C20H36S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-19(2)17-18-21-20/h17-18H,3-16H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCC1=C(C=CS1)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Rungia Pectinata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1197800