(2R)-2-isothiocyanatobutane
PubChem CID: 5399110
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| Compound Synonyms | (2R)-2-isothiocyanatobutane, D-2-Butylisothiocyanate, A826523 |
|---|---|
| Topological Polar Surface Area | 44.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Description | D-2-butylisothiocyanate 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. D-2-butylisothiocyanate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). D-2-butylisothiocyanate can be found in horseradish, which makes D-2-butylisothiocyanate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 84.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-isothiocyanatobutane |
| Prediction Hob | 1.0 |
| Class | Isothiocyanates |
| Xlogp | 2.8 |
| Superclass | Organosulfur compounds |
| Molecular Formula | C5H9NS |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUFJIDJGIQOYFY-RXMQYKEDSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.09 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.835 |
| Synonyms | D-2-Butylisothiocyanic acid |
| Compound Name | (2R)-2-isothiocyanatobutane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 115.046 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 115.046 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 115.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -2.1925462 |
| Inchi | InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3/t5-/m1/s1 |
| Smiles | CC[C@@H](C)N=C=S |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Isothiocyanates |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all