Epigoitrin
PubChem CID: 3032313
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| Compound Synonyms | Epigoitrin, 1072-93-1, Goitrine, D-Goitrin, (R)-Goitrin, (r)-5-vinyloxazolidine-2-thione, 2-Oxazolidinethione, 5-vinyl-, (R)-, Ethyl-p-methoxycinnamate, C5H7NOS, (R)-5-Ethenyl-2-oxazolidinethione, Goitrin, BA 51-090278, 2-Oxazolidinethione, 5-ethenyl-, (R)-, 2-Oxazolidinethione, 5-ethenyl-, (5R)-, (5R)-5-ethenyl-1,3-oxazolidine-2-thione, 2N815D740R, R-5-Vinyl-2-oxazolidinethione, Epigotrin, AI3-52770, (R)-5-Ethenyl-2-oxazolidinethione, (R)-5-Vinyl-2-oxazolidinethione, , UNII-2N815D740R, (r)-5-vinyl-2-oxazolidinethione, MFCD01709801, EPI-GOITRIN, GOITRIN, D-, Epigoitrin (optically pure), GOITRIN, (+)-, CHEMBL442589, SCHEMBL3500968, CHEBI:183228, DTXSID501318342, HY-N0224, s9078, ZB1854, AKOS006276218, CCG-266110, FE42757, (+)-5-VINYL-2-OXAZOLIDINETHIONE, 1ST40020, (5r)-5-vinyl-1,3-oxazolidine-2-thione, CS-0008262, Q27255092 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | C=C[C@@H]CNC=S)O5 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Azolidines |
| Scaffold Graph Node Level | SC1NCCO1 |
| Classyfire Subclass | Oxazolidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 124.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P15101 |
| Iupac Name | (5R)-5-ethenyl-1,3-oxazolidine-2-thione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H7NOS |
| Scaffold Graph Node Bond Level | S=C1NCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZQVYLOFLQICCT-SCSAIBSYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -0.966 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.086 |
| Synonyms | goitrin |
| Esol Class | Very soluble |
| Functional Groups | C=CC, S=C1NCCO1 |
| Compound Name | Epigoitrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 129.025 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 129.025 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 129.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.2427407999999998 |
| Inchi | InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1 |
| Smiles | C=C[C@@H]1CNC(=S)O1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/5038356 - 2. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients