Butenyl isothiocyanate
PubChem CID: 6439701
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| Compound Synonyms | Butenyl isothiocyanate, Butenylisothiocyanate, (E)-1-isothiocyanatobut-1-ene, 34424-44-7, Butenylisothiocyanat, Butenylisothiocyanat [German], Isothiocyanic acid, butenyl ester, Butene,1-isothiocyanato- (9CI), Butenyl isothiocyanic acid, CHEMBL2251722 |
|---|---|
| Topological Polar Surface Area | 44.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Description | Butenyl isothiocyanate, also known as bylitc, is a member of the class of compounds known as isothiocyanates. Isothiocyanates are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. Butenyl isothiocyanate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Butenyl isothiocyanate can be found in corn and oat, which makes butenyl isothiocyanate a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-isothiocyanatobut-1-ene |
| Prediction Hob | 1.0 |
| Class | Isothiocyanates |
| Xlogp | 2.9 |
| Superclass | Organosulfur compounds |
| Molecular Formula | C5H7NS |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDDPFUCCKIMFOG-ONEGZZNKSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 2.0 |
| Synonyms | BylITC, Butenylisothiocyanate, Butenyl isothiocyanic acid |
| Compound Name | 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -2.2493469999999998 |
| Inchi | InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h3-4H,2H2,1H3/b4-3+ |
| Smiles | CC/C=C/N=C=S |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Isothiocyanates |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (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;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all