Sulforaphen
PubChem CID: 6433206
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| Compound Synonyms | Sulforaphene, 592-95-0, Sulforaphen, Sulphoraphen, Raphanin, sulphoraphene, 4-Isothiocyanato-1-(methylsulfinyl)-1-butene, (E)-4-isothiocyanato-1-methylsulfinylbut-1-ene, (R)-(E)-Sulforaphene, 1-Butene, 4-isothiocyanato-1-(methylsulfinyl)-, 1-Methylsulfinylbutenyl isothiocyante, ISOTHIOCYANIC ACID, 4-(METHYLSULFINYL)-3-BUTENYL ESTER, (1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene, SULFORAPHEN [MI], NCO9MC39IO, UNII-NCO9MC39IO, L-Sulphoraphene, S-Sulforaphene, Raphanin, Sulforaphen, (-)-Sulforaphene, 4-Isothiocyanato-1-(methylsulfinyl)-1-butene, 4-METHYLSULFINYLBUT-3-ENYL ISOTHIOCYANATE, CHEMBL49659, SCHEMBL2937706, QKGJFQMGPDVOQE-HWKANZROSA-N, 2404-46-8, HY-N2450, AKOS006274434, AKOS040760048, FS65559, AC-34422, DA-48617, MS-22937, CS-0022676, F21504, (-)4-Isothiocyanato-4R-(methylsulfinyl)-1-butene, (1E)-4-isothiocyanato-1-(methylsulfinyl)-1-butene, Q7294040, 1-Butene, 4-isothiocyanato-1-(methylsulfinyl)-(9CI), 4-Isothiocyanato-4R(methylsulfinyl)-1-butene, Rhaphanin, 889-720-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CS=O)/C=C/CCN=C=S |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Sulfoxides |
| Description | (r)-(e)-sulforaphene is a member of the class of compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H) (r)-(e)-sulforaphene is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (r)-(e)-sulforaphene can be found in root vegetables, which makes (r)-(e)-sulforaphene a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 182.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P47199 |
| Iupac Name | (E)-4-isothiocyanato-1-methylsulfinylbut-1-ene |
| Prediction Hob | 1.0 |
| Class | Sulfoxides |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.5 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H9NOS2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QKGJFQMGPDVOQE-HWKANZROSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.072 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.016 |
| Synonyms | (1E)-4-isothiocyanato-1-(methylsulfinyl)-1-butene, (E)-4-Isothiocyanato-1-methanesulfinyl-but-1-ene, 1-Butene, 4-isothiocyanato-1-(methylsulfinyl)-, 1-Butene, 4-isothiocyanato-1-(methylsulfinyl)- (9CI), Isothiocyanic acid, 4-(methylsulfinyl)-3-butenyl ester, Raphanin, Sulforaphen, Sulforaphene, Sulphoraphen, Sulphoraphene, (R)-(e)-Sulphoraphene, (1E)-4-Isothiocyanato-1-methanesulphinylbut-1-ene, raphanin, sulforaphene, sulphoraphene |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/S(C)=O, CN=C=S |
| Compound Name | Sulforaphen |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 175.013 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 175.013 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 175.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.5951236 |
| Inchi | InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+ |
| Smiles | CS(=O)/C=C/CCN=C=S |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sulfoxides |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caragana Tibetica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Derris Amazonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lotus Pedunculatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163 - 7. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all