2-Butyl isothiocyanate
PubChem CID: 78151
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| Compound Synonyms | sec-Butyl isothiocyanate, 4426-79-3, 2-Isothiocyanatobutane, 2-Butyl isothiocyanate, Butane, 2-isothiocyanato-, Isothiocyanic Acid sec-Butyl Ester, 2-Butylisothiocyanate, Isothiocyanic acid, sec-butyl ester, 1-Methylpropyl isothiocyanate, 126JI237AW, EINECS 224-609-8, CHEMBL3593576, FEMA NO. 4419, DTXSID80863392, 2-BUTYLISOTHIOCYANATE [FHFI], (+/-)-2-BUTYL ISOTHIOCYANATE, 2-BUTYL ISOTHIOCYANATE, (+/-)-, SEC-BUTYLISOTHIOCYANATE, UNII-126JI237AW, MFCD00041108, s-butyl isothiocyanate, 2-Isothiocyanatobutane #, SCHEMBL331115, DTXCID90812018, BBL027965, BDBM50096278, NSC826749, STK397518, AKOS000212507, AKOS016042567, NSC-826749, VS-08633, DB-023065, I0481, NS00048698, EN300-62130, D91163, Q27251375, Z323038722, 224-609-8 |
|---|---|
| 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 | CCN=C=S)))CC |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Isothiocyanates |
| Description | 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. 2-butylisothiocyanate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-butylisothiocyanate is a green tasting compound and can be found in a number of food items such as white cabbage, broccoli, brussel sprouts, and cabbage, which makes 2-butylisothiocyanate a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 84.1 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-isothiocyanatobutane |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H9NS |
| Inchi Key | TUFJIDJGIQOYFY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-Butyl isothiocyanate, 2-Isothiocyanatobutane, Isothiocyanic acid, sec-butyl ester, Sec-butyl isothiocyanate, 2-butyl isothiocyanate, 2-butyl isothiocyanates, 2-butyl-isothiocyanate, sec-butyl isothiocyanate, sec-butyl-isothiocyanate, sec-butylisothiocyanate |
| Esol Class | Soluble |
| Functional Groups | CN=C=S |
| Compound Name | 2-Butyl isothiocyanate |
| Exact Mass | 115.046 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 115.046 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 115.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3 |
| Smiles | CCC(C)N=C=S |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
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