Iberin
PubChem CID: 10455
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| Compound Synonyms | Iberin, 505-44-2, 3-Methylsulfinylpropyl isothiocyanate, 1-Isothiocyanato-3-(methylsulfinyl)propane, 1-isothiocyanato-3-methylsulfinylpropane, 3-Methylsulphinylpropylisothiocyanate, NSC 321801, 3-isothiocyanatopropyl methyl sulfoxide, METHYLSULFINYLPROPYLISOTHIOCYANATE, RZ680L4LP3, ISOTHIOCYANIC ACID, 3-(METHYLSULFINYL)PROPYL ESTER, Propane, 1-isothiocyanato-3-(methylsulfinyl)-, NSC-321801, 1-isothiocyanato-3-methanesulfinylpropane, 1-isothiocyanato-3-(methylsulphinyl)propane, CHEMBL4067519, CHEBI:89494, IMSP, Iberin?, UNII-RZ680L4LP3, SCHEMBL691776, DTXSID301339465, EX-A6930, BDBM50508485, NSC321801, 3-Methylsulfinyl propyl isothiocyanate, AKOS006275314, CS-6348, TS-07984, DB-228725, HY-101413, NS00018052, 1-Isothiocyanato-3-(methylsulfinyl)propane #, G78372, EN300-4274963, Propane, 1-isothiocyanato-3-(methylsulfinyl)-(9CI), Q27161686 |
|---|---|
| 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 | S=C=NCCCS=O)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Sulfoxides |
| Description | Occurs in crucifer seeds. (R)-1-Isothiocyanato-3-(methylsulfinyl)propane is found in brassicas. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 140.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q14145 |
| Iupac Name | 1-isothiocyanato-3-methylsulfinylpropane |
| Prediction Hob | 1.0 |
| Class | Sulfoxides |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.0 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H9NOS2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LELAOEBVZLPXAZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | 0.414 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | -0.824 |
| Synonyms | 1-(8-aminooctyl)-4-phenyl-2-azetidinone, 1-isothiocyanato-3-(methylsulfinyl)propane, 3-isothiocyanatopropyl methyl sulfoxide, Methylsulfinylpropylisothiocyanate, 3-Isothiocyanatopropyl methyl sulfoxide, IMSP, 3-Isothiocyanatopropyl methyl sulphoxide, Methylsulfinylpropylisothiocyanic acid, Methylsulphinylpropylisothiocyanate, Methylsulphinylpropylisothiocyanic acid, 3-Methylsulfinylpropyl isothiocyanic acid, 3-Methylsulphinylpropyl isothiocyanate, 3-Methylsulphinylpropyl isothiocyanic acid, 1-Isothiocyanato-3-(methylsulphinyl)propane, 1-Isothiocyanato-3-(methylsulfinyl)propane, (R)-1-Isothiocyanato-3-(methylsulphinyl)propane, iberin |
| Esol Class | Very soluble |
| Functional Groups | CN=C=S, CS(C)=O |
| Compound Name | Iberin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 163.013 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 163.013 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 163.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.2497554000000002 |
| Inchi | InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3 |
| Smiles | CS(=O)CCCN=C=S |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sulfoxides |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lepidium Draba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all