3-(Acetylthio)-2-methylfuran
PubChem CID: 108765
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| Compound Synonyms | 55764-25-5, 3-(Acetylthio)-2-methylfuran, 2-Methyl-3-furanthiol acetate, 2-Methylfuran-3-thiol acetate, S-(2-methylfuran-3-yl) ethanethioate, Ethanethioic acid, S-(2-methyl-3-furanyl) ester, S-(2-Methyl-3-furyl) ethanethioate, s-(2-methyl-3-furyl) thioacetate, 7277JEE7AF, 2-Methyl-3-furanthiol, acetate, S-(2-methyl-3-furyl) ethane thioate, DTXSID5069047, FEMA NO. 3973, 2-METHYL-3-THIOACETOXYFURAN, EINECS 259-801-0, 1-[(2-methylfuran-3-yl)sulfanyl]ethan-1-one, ETHANETHIOIC ACID, S-(2-METHYL-3-FURANYL) ESTER [FHFI], 1-((2-methylfuran-3-yl)sulfanyl)ethan-1-one, MFCD01632595, Thioacetic acid S-(2-methyl-3-furyl) ester, 3-Acetylthio-2-methylfuran, UNII-7277JEE7AF, SCHEMBL921135, DTXCID7041960, CHEBI:173663, S-2-methylfuran-3-yl ethanethioate, s-(2-methyl-3-furyl)-ethanethioate, S-(2-methylfuran-3-yl)ethanethioate, S-(2-methyluran-3-yl) ethanethioate, AKOS015950878, 2-Methyl-3-furanthiol acetate, 98%, FG, DB-072047, CS-0119597, M2661, NS00022377, E77168, Q27266033, 259-801-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CC=O)Scccoc5C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Thioethers |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Aryl thioethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 136.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | S-(2-methylfuran-3-yl) ethanethioate |
| Class | Thioethers |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.7 |
| Superclass | Organosulfur compounds |
| Subclass | Aryl thioethers |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8O2S |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | PQFIBPDAGFGLBY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-Methyl-3-furanthiol, acetate, Ethanethioic acid, S-(2-methyl-3-furanyl) ester, S-(2-Methyl-3-furyl) ethanethioate, S-(2-Methyl-3-furyl)-ethanethioate, 1-[(2-Methylfuran-3-yl)sulphanyl]ethan-1-one, 2-methyl-3-furanthiol acetate |
| Esol Class | Soluble |
| Functional Groups | cSC(C)=O, coc |
| Compound Name | 3-(Acetylthio)-2-methylfuran |
| Kingdom | Organic compounds |
| Exact Mass | 156.025 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.025 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 156.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H8O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H,1-2H3 |
| Smiles | CC1=C(C=CO1)SC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl thioethers |
- 1. Outgoing r'ship
FOUND_INto/from Passiflora Edulis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18613689