Carbonodithioic acid, S-ethyl O-(1-methylethyl) ester
PubChem CID: 539987
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| Compound Synonyms | Carbonodithioic acid, S-ethyl O-(1-methylethyl) ester, FZWPRGCPLDOYAA-UHFFFAOYSA-N, S-Ethyl o-isopropyl dithiocarbonate # |
|---|---|
| Topological Polar Surface Area | 66.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 91.1 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | O-propan-2-yl ethylsulfanylmethanethioate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C6H12OS2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZWPRGCPLDOYAA-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.701 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.241 |
| Compound Name | Carbonodithioic acid, S-ethyl O-(1-methylethyl) ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.033 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.033 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 164.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.377529 |
| Inchi | InChI=1S/C6H12OS2/c1-4-9-6(8)7-5(2)3/h5H,4H2,1-3H3 |
| Smiles | CCSC(=S)OC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liriope Muscari (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients