Thymol-TMS
PubChem CID: 521562
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| Compound Synonyms | Thymol-TMS, 55012-80-1, Thymol, TMS derivative, Silane, trimethyl[5-methyl-2-(1-methylethyl)phenoxy]-, DTXSID90334684, UTGMDFONUNJYQP-UHFFFAOYSA-N, 2-isopropyl-5-methylphenoxytrimethylsilane, DB-321814, NS00114119, Trimethyl (5-methyl-2-isopropylphenoxy)silane, (2-Isopropyl-5-methylphenoxy)(trimethyl)silane # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | Ccccccc6)O[Si]C)C)C))))CC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 195.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | trimethyl-(5-methyl-2-propan-2-ylphenoxy)silane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H22OSi |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | UTGMDFONUNJYQP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | thymol-tms |
| Esol Class | Moderately soluble |
| Functional Groups | cO[Si](C)(C)C |
| Compound Name | Thymol-TMS |
| Exact Mass | 222.144 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.144 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.4 |
| 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/C13H22OSi/c1-10(2)12-8-7-11(3)9-13(12)14-15(4,5)6/h7-10H,1-6H3 |
| Smiles | CC1=CC(=C(C=C1)C(C)C)O[Si](C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1404497