Iberverin
PubChem CID: 62351
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| Compound Synonyms | 3-(Methylthio)propyl isothiocyanate, 505-79-3, Iberverin, 3-Methylthiopropyl isothiocyanate, 1-Isothiocyanato-3-(methylthio)propane, Ibervirin, PROPANE, 1-ISOTHIOCYANATO-3-(METHYLTHIO)-, Isothiocyanic acid, 3-(methylthio)propyl ester, 3-Methylmercaptopropyl isothiocyanate, FEMA No. 3312, 3-(methylthio)propylisothiocyanate, radish isothiocyanate, EINECS 208-020-3, YTT13BN94Z, 1-isothiocyanato-3-methylsulfanylpropane, DTXSID3047132, MFCD00209521, (3-isothiocyanatopropyl)(methyl)sulfane, 1-Isothiocyanato-3-(methylsulfanyl)propane, CHEMBL3186484, DTXCID1027132, 3-METHYLSULFANYLPROPYLISOTHIOCYANATE, 3-METHYLTHIOPROPYL ISOTHIOCYANATE [FHFI], 1-ISOTHIOCYANATO-3-(METHYLSULFENYL)-PROPANE, UNII-YTT13BN94Z, Isothiocyanic Acid 3-(Methylthio)propyl Ester, 3-Methylthiopropyl, SCHEMBL668271, FEMA 3312, Tox21_302609, BDBM50104731, AKOS000120740, 1-Isothiocyanato-3-(methylthio)-Propane, NCGC00256650-01, BP-12929, CAS-505-79-3, HY-121204, CS-0081225, M2027, NS00022253, 1-Isothiocyanato-3-(methylsulfanyl)propane #, EN300-21339, D91571, 3-(Methylthio)propyl isothiocyanate, >=98%, FG, Q27294710, Z104495408, 208-020-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CSCCCN=C=S |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Isothiocyanates |
| Description | Found in hydrolysates of crucifer seedsand is also found in cabbage, cauliflower, kohlrabi, horse radish (Armoracia lapathifolia), Japanese horseradish (Wasabi japonica) and radish (Rapharius sativus). Flavouring ingredient. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75762, Q16236, P04792, P19838 |
| Iupac Name | 1-isothiocyanato-3-methylsulfanylpropane |
| Prediction Hob | 1.0 |
| Class | Isothiocyanates |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Target Id | NPT346 |
| Xlogp | 2.6 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H9NS2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDKSCZJUIURGMW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.624 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.724 |
| Synonyms | 1-Isothiocyanato-3-(methylsulfanyl)propane, 1-Isothiocyanato-3-(methylthio)-propane, 3-(Methylthio)propyl isothiocyanate, 3-Methylmercaptopropyl isothiocyanate, 3-Methylthiopropyl, 3-Methylthiopropyl isothiocyanate, FEMA 3312, Ibervirin, Isothiocyanic acid, 3-(methylthio)propyl ester, Propane, 1-isothiocyanato-3-(methylthio)-, Iberverin, 1-isothiocyanato-3-(Methylsulfanyl)propane, 1-isothiocyanato-3-(methylthio)-Propane, 3-(methylthio)Propyl isothiocyanate, 1-Isothiocyanato-3-(methylsulphanyl)propane, 3-(methylthio)-propyl-isothiocyanate, 3-(methylthio)propyl isothiocyanate, iberverin |
| Esol Class | Soluble |
| Functional Groups | CN=C=S, CSC |
| Compound Name | Iberverin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 147.018 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 147.018 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 147.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.1270616 |
| Inchi | InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3 |
| Smiles | CSCCCN=C=S |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isothiocyanates |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all