Isobornyl thiocyanoacetate
PubChem CID: 13218779
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| Compound Synonyms | Thanite, Bornate, Cidalon, Thanisol, Terpinyl thiocyanoacetate, ISOBORNYL THIOCYANOACETATE, Caswell No. 503, 115-31-1, Thanite (hercules powder), Isoborneol, thiocyanatoacetate, ENT 92, S2JCO0983X, DTXSID4040266, HSDB 1727, NSC 3552, Isobornyl thiocyanatoacetate, EINECS 204-081-5, Thiocyanatoacetic acid isobornyl ester, Isobornyl thiocyanatoacetate, technical, EPA Pesticide Chemical Code 047101, BRN 2458720, Isobornylester kyseliny thiokyanatooctove, AI3-00092, DTXCID2020266, 1,7,7-Trimethylnorbornan-2-yl thiocyanoacetate, Isobornylester kyseliny thiokyanatooctove [Czech], Acetic acid, thiocyanato-, isobornyl ester, exo-, NSC-3552, ISOBORNYL THIOCYANOACETATE [MI], 1,7,7-Trimethylbicyclo(2,2,1)hept-2-ylthiocyanatoacetate, ISOBORNYL THIOCYANOACETATE [HSDB], exo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl thiocyanatoacetate, Acetic acid, thiocyanato-, isobornyl ester, ISOBORNYL THIOCYANOACETATE, TECHNICAL, Thiocyanatoacetic acid 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate, Acetic acid, thiocyanato-, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, exo-, 2-THIOCYANATOACETIC ACID REL-(1R,2R,4R)-1,7,7-TRIMETHYLBICYCLO(2.2.1)EPT-2-YL ESTER, Acetic acid, thiocyanato-, (1R,2R,4R)-1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, rel-, Acetic acid, thiocyanato-, 1,7,7-trimethylbicyclo(2,2,1)hept-2-yl ester, exo-, Acetic acid, 2-thiocyanato-, (1R,2R,4R)-1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, rel-, UNII-S2JCO0983X, (1S,2S,4R)-1,7,7-trimethylbicyclo(2.2.1)heptan-2-yl 2-(cyanosulfanyl)acetate, (1S,2S,4R)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL 2-(CYANOSULFANYL)ACETATE, Acetic acid, 2-thiocyanato-, (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel-, Pesticide Code: 047101, Isobornyl thiocyanoacetic acid, Acetic acid, thiocyanato-, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, CHEMBL2362906, IXEVGHXRXDBAOB-BREBYQMCSA-N, Tox21_110004, NCGC00013037-01, CAS-115-31-1, 1,7,7Trimethylnorbornan2yl thiocyanoacetate, Acetic acid, thiocyanato, isobornyl ester, exo, Q27288495, THIOCYANATOACETIC ACID 1,7,7-TRIMETHYLBICYCLO, 1,7,7Trimethylbicyclo(2,2,1)hept2ylthiocyanatoacetate, 1,7,7-trimethylbicyclo(2,2,1)]hept-2-ylthiocyanatoacetate, 1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl thiocyanatoacetate, exo1,7,7Trimethylbicyclo(2.2.1)hept2yl thiocyanatoacetate, Thiocyanatoacetic acid 1,7,7trimethylbicyclo(2.2.1)hept2yl ester, Acetic acid, thiocyanato, 1,7,7trimethylbicyclo(2.2.1)hept2yl ester, exo, Acetic acid, thiocyanato-, 1,7,7-trimethylbicyclo(2,2,1)hept-2-yl ester, exo-(9CI) |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q9NUW8 |
| Iupac Name | [(1R,2R,4R)-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-BREBYQMCSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -4.197 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.114 |
| Compound Name | Isobornyl thiocyanoacetate |
| 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/t9-,10-,13+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)CSC#N |
| 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;npass_chem_all