3-Butenyl isothiocyanate
PubChem CID: 76922
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| Compound Synonyms | 3-Butenyl isothiocyanate, 3386-97-8, 4-isothiocyanatobut-1-ene, Isothiocyanic Acid 3-Buten-1-yl Ester, 1-Butene, 4-isothiocyanato-, 3-Buten-1-yl Isothiocyanate, Isothiocyanic acid, 3-butenyl ester, 4-Isothiocyanato-1-butene, UNII-13O98H1EW1, 13O98H1EW1, EINECS 222-209-8, But-3-enyl isothiocyanate, 1-Butene 4-isothiocyanate, CHEMBL3593942, FEMA NO. 4418, DTXSID30187494, 3-BUTENYL ISOTHIOCYANATE [FHFI], Isothiocyanic acid, 3-butenyl ester (6CI,7CI,8CI), 4-Isothiocyanato-1-butene, MFCD00191660, 1-Butene-4-isothiocyanate, 4-Isothiocyanato-1-butene #, SCHEMBL434534, DTXCID40109985, CHEBI:138747, BDBM50104735, NSC782921, AKOS000276673, 4-Isothiocyanato-1-butene, AldrichCPR, NSC-782921, I0443, NS00022069, EN300-216195, Q27251535, Z1255360772, 222-209-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | C=CCCN=C=S |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Isothiocyanates |
| Description | Chief volatile isothiocyanate of enzymically treated seeds of Brassica napus (rape) and other crucifers. Formed from 3-Butenyl glycosinolate <ht>LBB62-U</ht>. 4-Isothiocyanato-1-butene is found in many foods, some of which are white cabbage, horseradish, brassicas, and cabbage. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 92.3 |
| 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 |
| Iupac Name | 4-isothiocyanatobut-1-ene |
| Prediction Hob | 1.0 |
| Class | Isothiocyanates |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Target Id | NPT346 |
| Xlogp | 2.7 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H7NS |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKIHGKNFJKJXPX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -2.139 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.26 |
| Synonyms | 1-butene 4-isothiocyanate, 1-Butene-4-isothiocyanate, 1-Butene, 4-isothiocyanato-, 3-Butenyl isothiocyanate, But-3-enyl isothiocyanate, Crotonyl mustard oil, Crotyl mustard oil, Isothiocyanic acid, 3-butenyl ester, 1-Butene 4-isothiocyanate, BylITC, Butenylisothiocyanate, 3-butenyl* isothiocyanate, 3-butenyl-isothiocyanate, 3-butenylisothiocyanate, but-3-enyl-isothiocyanate |
| Esol Class | Soluble |
| Functional Groups | C=CC, CN=C=S |
| Compound Name | 3-Butenyl isothiocyanate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 113.03 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 113.03 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 113.18 |
| 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 | -2.044747 |
| Inchi | InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2 |
| Smiles | C=CCCN=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 Alliaria Petiolata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Brassica Nigra (Plant) Rel Props:Reference:ISBN:9788172362089 - 5. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all