2-Methyl-1,3-oxathiane
PubChem CID: 542685
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| Compound Synonyms | 2-Methyl-1,3-oxathiane, 19134-37-3, 1,3-Oxathiane, 2-methyl-, xi-2-Methyl-1,3-oxathiane, SCHEMBL762705, DTXSID40337428, CHEBI:173457, VKZBKCJAWXBYBF-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCOCCCS6 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Oxathianes |
| Description | Constituent of the buds of Chinese chives (Allium tuberosum). xi-2-Methyl-1,3-oxathiane is found in onion-family vegetables. |
| Scaffold Graph Node Level | C1COCSC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 56.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-1,3-oxathiane |
| Class | Oxathianes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10OS |
| Scaffold Graph Node Bond Level | C1COCSC1 |
| Inchi Key | VKZBKCJAWXBYBF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2-methyl-1,3-oxathiane |
| Esol Class | Very soluble |
| Functional Groups | COC(C)SC |
| Compound Name | 2-Methyl-1,3-oxathiane |
| Kingdom | Organic compounds |
| Exact Mass | 118.045 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 118.045 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 118.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H10OS/c1-5-6-3-2-4-7-5/h5H,2-4H2,1H3 |
| Smiles | CC1OCCCS1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Oxathianes |
- 1. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Reference:ISBN:9788185042145