Hexyl 3-(methylthio)propanoate
PubChem CID: 91748563
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| Compound Synonyms | hexyl 3-(methylthio)propanoate, LRZFIJCVXUBBRY-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCOC=O)CC))))))SC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 137.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylsulfanylhexyl propanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2S |
| Inchi Key | LRZFIJCVXUBBRY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | hexyl 3-methylthiopropionate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, CSC |
| Compound Name | Hexyl 3-(methylthio)propanoate |
| Exact Mass | 204.118 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.118 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 204.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H20O2S/c1-4-6-9(13-3)7-8-12-10(11)5-2/h9H,4-8H2,1-3H3 |
| Smiles | CCCC(CCOC(=O)CC)SC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991