Hexamethylene sulfoxide
PubChem CID: 535250
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| Compound Synonyms | Hexamethylene sulfoxide, thiepane 1-oxide, Thiepane, 1-oxide, thiepane-oxide, Thiepane oxide, 6251-34-9, Thiepane sulfoxide, SCHEMBL256066, DTXSID10336660, LBMZLLXZMSMJPJ-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 36.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCC1 |
| Deep Smiles | O=SCCCCCC7 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Thiepanes |
| Scaffold Graph Node Level | O[SH]1CCCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 80.5 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | thiepane 1-oxide |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12OS |
| Scaffold Graph Node Bond Level | O=S1CCCCCC1 |
| Inchi Key | LBMZLLXZMSMJPJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | hexamethylene sulfoxide |
| Esol Class | Very soluble |
| Functional Groups | CS(C)=O |
| Compound Name | Hexamethylene sulfoxide |
| Exact Mass | 132.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 132.061 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 132.23 |
| 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/C6H12OS/c7-8-5-3-1-2-4-6-8/h1-6H2 |
| Smiles | C1CCCS(=O)CC1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1212738