Dioctadecyl thiodiacetate
PubChem CID: 583260
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| Compound Synonyms | Dioctadecyl thiodiacetate, GIZCSQLWVMDAOE-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCCCCCCCCCCCCOC=O)CSCC=O)OCCCCCCCCCCCCCCCCCC |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Dicarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octadecyl 2-(2-octadecoxy-2-oxoethyl)sulfanylacetate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 18.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H78O4S |
| Inchi Key | GIZCSQLWVMDAOE-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 40.0 |
| Synonyms | dioctadecyl thiodiacetate |
| Esol Class | Insoluble |
| Functional Groups | COC(C)=O, CSC |
| Compound Name | Dioctadecyl thiodiacetate |
| Exact Mass | 654.562 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.562 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 655.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H78O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-39(41)37-45-38-40(42)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCOC(=O)CSCC(=O)OCCCCCCCCCCCCCCCCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1470943