S-Octyl ethanethioate
PubChem CID: 539741
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| Compound Synonyms | S-Octyl ethanethioate, 2432-84-0, S-octyl thioacetate, S-n-Octyl thioacetate, 2432-34-0, thioacetic acid S-octyl ester, 1-acetylthiooctane, Acetic acid, thio-, S-octyl ester, S-Octyl ethanethioate #, ethanethioic acid S-octyl ester, SCHEMBL11303853, CHEBI:87547, DTXSID90947152, NQMNVUDCUZKJRL-UHFFFAOYSA-N, AKOS006229452, Q27159720 |
|---|---|
| Topological Polar Surface Area | 42.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 112.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | S-octyl ethanethioate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C10H20OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQMNVUDCUZKJRL-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 8.0 |
| Compound Name | S-Octyl ethanethioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 188.123 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 188.123 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 188.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0437832 |
| Inchi | InChI=1S/C10H20OS/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3 |
| Smiles | CCCCCCCCSC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients