(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cyano-2-sulfanylideneacetate
PubChem CID: 88624132
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| Compound Synonyms | SCHEMBL10523426 |
|---|---|
| Topological Polar Surface Area | 82.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cyano-2-sulfanylideneacetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C13H17NO2S |
| Prediction Swissadme | 1.0 |
| Inchi Key | JMWJGYSYWIJZRH-UHFFFAOYSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -4.704 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.964 |
| Compound Name | (1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cyano-2-sulfanylideneacetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 251.098 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 251.098 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 251.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.306276199999999 |
| Inchi | InChI=1S/C13H17NO2S/c1-12(2)8-4-5-13(12,3)10(6-8)16-11(15)9(17)7-14/h8,10H,4-6H2,1-3H3 |
| Smiles | CC1(C2CCC1(C(C2)OC(=O)C(=S)C#N)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients