Butyl Isothiocyanate
PubChem CID: 11613
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| Compound Synonyms | Butyl isothiocyanate, 592-82-5, 1-Isothiocyanatobutane, n-Butyl isothiocyanate, Butane, 1-isothiocyanato-, 1-butyl isothiocyanate, ISOTHIOCYANIC ACID, BUTYL ESTER, 1-isothiocyanato-butane, NSC 194808, EINECS 209-770-4, Isothiocyanic acid n-butyl ester, UNII-4Y31800S6C, CHEBI:50534, AI3-18424, n-Butyl isothio cyanate, MFCD00004824, Butyl isothiocyanate, 8CI, 4Y31800S6C, NSC-194808, DTXSID7060467, FEMA NO. 4082, BUTYL ISOTHIOCYANATE [FHFI], Butylisothiocyanate, BUTYL ISOTHIOCYANATE [USP-RS], BUTYL ISOTHIOCYANATE (USP-RS), Butylsenfoel, BuNCS, n-butylisothiocyanate, n-butyl-isothiocyanate, Butyl isothiocyanic acid, 1-Isothiocyanatobutane #, N-Butyl isothiocyanic acid, Isothiocyanate, butyl ester, Butyl isothiocyanate, 99%, Isothiocyanate N-butyl ester, SCHEMBL152568, Isothiocyanic Acid Butyl Ester, CHEMBL1814588, DTXCID6042575, NSC194808, AKOS000118861, Butyl isothiocyanate, analytical standard, DB-022994, I0249, NS00022461, EN300-19446, D91107, A832240, Q27122105, F1915-0013, Z104473876, Butyl isothiocyanate, United States Pharmacopeia (USP) Reference Standard, 209-770-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCN=C=S |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Isothiocyanates |
| Description | Volatile constituent of cabbage and other crucifers arising from enzymic hydrolysis of Butyl glucosinolate <ht>LBB59-Y</ht>. 1-Isothiocyanatobutane is found in horseradish and brassicas. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 74.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-isothiocyanatobutane |
| Prediction Hob | 1.0 |
| Class | Isothiocyanates |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.9 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H9NS |
| Prediction Swissadme | 0.0 |
| Inchi Key | LIMQQADUEULBSO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.316 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.591 |
| Synonyms | 1-Isothiocyanato-butane, BuNCS, Butane, 1-isothiocyanato-, Butyl isothiocyanate, Butyl isothiocyanate, 8CI, Butyl mustard oil, Butylsenfoel, Isothiocyanate N-butyl ester, Isothiocyanate, butyl ester, Isothiocyanic acid n-butyl ester, Isothiocyanic acid, butyl ester, N-butyl isothiocyanate, N-Butyl isothiocyanic acid, BITC, Isothiocyanic acid N-butyl ester, N-Butyl isothiocyanate, TBITC CPD, Tert-butyl isothiocyanate, 1-isothiocyanato-Butane, Butyl isothiocyanate, 8ci, Butyl isothiocyanic acid, butyl isothiocyanate, i-butyl isothiocyanate, n-butyl isothiocyanate |
| Substituent Name | Isothiocyanate, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Hydrocarbon derivative, Organonitrogen compound, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | CN=C=S |
| Compound Name | Butyl Isothiocyanate |
| 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 |
| 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 | -2.1958462 |
| Inchi | InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3 |
| Smiles | CCCCN=C=S |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isothiocyanates |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_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:Reference:https://doi.org/10.1080/10412905.2002.9699748 - 4. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1079