1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl (cyanothio)acetate
PubChem CID: 8267
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| Compound Synonyms | ISOBORNYL THIOCYANOACETATE, Isobornyl thiocyanatoacetate, 20285-28-3, (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiocyanatoacetate, 5339-57-1, SCHEMBL790530, 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl (cyanosulfanyl)acetate #, Acetic acid, thiocyanato-, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, DTXSID10859208, IXEVGHXRXDBAOB-UHFFFAOYSA-N, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl (cyanothio)acetate, 1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl (thiocyanato)acetate |
|---|---|
| Topological Polar Surface Area | 75.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiocyanatoacetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C13H19NO2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXEVGHXRXDBAOB-UHFFFAOYSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -4.108 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.369 |
| Compound Name | 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl (cyanothio)acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 253.114 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 253.114 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 253.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3157754 |
| Inchi | InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3 |
| Smiles | CC1(C2CCC1(C(C2)OC(=O)CSC#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