Isobutyl isothiocyanate
PubChem CID: 68960
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| Compound Synonyms | Isobutyl isothiocyanate, 591-82-2, 1-Isothiocyanato-2-methylpropane, i-Butyl isothiocyanate, 2-Methylpropyl isothiocyanate, Propane, 1-isothiocyanato-2-methyl-, Isothiocyanic acid, isobutyl ester, 1-isothiocyanato-2-methyl-propane, EINECS 209-733-2, UNII-A498ZC6Z4F, BRN 1740371, A498ZC6Z4F, Isothiocyanic Acid Isobutyl Ester, CHEMBL3593941, NSDDRJXKROCWRZ-UHFFFAOYSA-, DTXSID10207846, 4-04-00-00653 (Beilstein Handbook Reference), ISOBUTYL ISOTHIOCYANATE [FHFI], 2-METHYL-1-PROPYL ISOTHIOCYANATE, Isobutylisothiocyanate, MFCD00022062, isobutyl-isothiocyanate, Isobutyl isothiocyanic acid, 2-methylpropylisothiocyanate, SCHEMBL841951, DTXCID60130337, 1-Isothiocyanato-2-methylpropane #, Isobutyl isothiocyanate, AldrichCPR, BBL027869, BDBM50104736, STK399808, AKOS000212504, DB-016590, Propane, 1-isothiocyanato-2-methyl-(9CI), I0186, NS00022452, Propane, 1-isothiocyanato-2-methyl- (9CI), EN300-18640, D91096, Q27273617, Z87001659 |
|---|---|
| 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 | Fatty alcohols |
| Deep Smiles | CCCN=C=S))))C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Isothiocyanates |
| Description | It is used as a food additive . Isobutyl isothiocyanate is found in soft-necked garlic. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 82.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75762 |
| Iupac Name | 1-isothiocyanato-2-methylpropane |
| Prediction Hob | 1.0 |
| Class | Isothiocyanates |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Target Id | NPT346 |
| Xlogp | 2.8 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H9NS |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSDDRJXKROCWRZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.151 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.896 |
| Synonyms | 1-Isothiocyanato-2-methyl-propane, 1-Isothiocyanato-2-methylpropane, 2-Methylpropyl isothiocyanate, I-butyl isothiocyanate, Isothiocyanic acid, isobutyl ester, Propane, 1-isothiocyanato-2-methyl-, Propane, 1-isothiocyanato-2-methyl- (9CI), Thiocyanic Acid, 2-methylpropyl Ester, Isobutyl isothiocyanic acid, 1-isothiocyanato-2-Methyl-propane, 1-isothiocyanato-2-Methylpropane, Propane, 1-isothiocyanato-2-methyl- (9ci), Thiocyanic acid, 2-methylpropyl ester, isobutyl isothiocyanate, isobutylisothiocyanate |
| Esol Class | Soluble |
| Functional Groups | CN=C=S |
| Compound Name | Isobutyl 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 | -2.1988461999999998 |
| Inchi | InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3 |
| Smiles | CC(C)CN=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 Allium Sativum (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 Lepidium Draba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699202 - 4. Outgoing r'ship
FOUND_INto/from Moringa Oleifera (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813189 - 5. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all