3-Propyloctahydro-2H-thiochromene
PubChem CID: 593093
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| Compound Synonyms | LTYZIWJVIXVTJM-UHFFFAOYSA-N, 3-Propyloctahydro-2H-thiochromene #, 2H-1-Benzothiopyran, octahydro-3-propyl- (3.alpha., 4a.alpha., 8a.alpha.)- |
|---|---|
| Topological Polar Surface Area | 25.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C12H22S |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTYZIWJVIXVTJM-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.53 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.406 |
| Compound Name | 3-Propyloctahydro-2H-thiochromene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.144 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.144 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 198.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.716225 |
| Inchi | InChI=1S/C12H22S/c1-2-5-10-8-11-6-3-4-7-12(11)13-9-10/h10-12H,2-9H2,1H3 |
| Smiles | CCCC1CC2CCCCC2SC1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients