2H-Thiopyran-3(6H)-one
PubChem CID: 534113
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| Compound Synonyms | 2H-Thiopyran-3(6H)-one, 29431-30-9, DTXSID80336495, DTXCID30287584 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Deep Smiles | O=CCSCC=C6 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Thiopyrans |
| Scaffold Graph Node Level | OC1CCCSC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 107.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2H-thiopyran-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H6OS |
| Scaffold Graph Node Bond Level | O=C1C=CCSC1 |
| Inchi Key | LFRAZHPZBTYCQY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2h-thiopyran-3(6h)-one |
| Esol Class | Very soluble |
| Functional Groups | CC=CC(C)=O, CSC |
| Compound Name | 2H-Thiopyran-3(6H)-one |
| Exact Mass | 114.014 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.014 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 114.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H6OS/c6-5-2-1-3-7-4-5/h1-2H,3-4H2 |
| Smiles | C1C=CC(=O)CS1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Allium Wallichii (Plant) Rel Props:Reference:https://doi.org/10.1016/s0167-4501(06)80207-4