3-Sulfanylhexyl acetate
PubChem CID: 518810
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| Compound Synonyms | 3-Mercaptohexyl acetate, 136954-20-6, 3-Sulfanylhexyl acetate, 1-Hexanol, 3-mercapto-, 1-acetate, 3-mercapto-1-hexanol acetate, 3-thiohexyl acetate, 2N346IQC0M, DTXSID50869866, FEMA NO. 3851, PURE-, (+/-)-3-SULFANYLHEXYL ACETATE, 3-SULFANYLHEXYL ACETATE, (+/-)-, Hexane-3-thiol acetate, UNII-2N346IQC0M, Acetic Acid 3-Mercaptohexyl Ester, MFCD00792516, 3-Sulfanylhexyl acetate #, 3-MERCAPTOHEXYLACETATE, (S)-3-Mercaptohexyl acetate, SCHEMBL112254, CHEBI:77818, 3-Mercapto-1-hexanol 1-Acetate, DTXCID40817770, LMFA05000540, AKOS006345214, 3-Mercaptohexyl acetate, >=98%, FG, FM35719, AS-61325, DB-042369, M2497, NS00122668, D91605, Q27147423, 439-850-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 27.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCOC=O)C)))))S |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Constituent of volatile oil of yellow passion fruit (Passiflora edulis f. flavicarpa). (R)-3-Mercaptohexyl acetate is found in fruits. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 115.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-sulfanylhexyl acetate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.1 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2S |
| Inchi Key | JUCARGIKESIVLB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | (R)-3-Mercaptohexyl acetate, 1-Hexanol, 3-mercapto-, 1-acetate, 3-Mercaptohexyl acetate, 3-Sulfanylhexyl acetate, FEMA 3851, (S)-3-Mercaptohexyl acetate, (S)-3-Mercaptohexyl acetic acid, 3-Mercaptohexyl acetic acid, 3-mercaptohexyl acetate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O, CS |
| Compound Name | 3-Sulfanylhexyl acetate |
| Kingdom | Organic compounds |
| Exact Mass | 176.087 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.087 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 176.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3 |
| Smiles | CCCC(CCOC(=O)C)S |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700021