Isoamyl isothiocyanate
PubChem CID: 79086
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| Compound Synonyms | 3-Methylbutyl isothiocyanate, 1-Isothiocyanato-3-methylbutane, 628-03-5, isoamyl isothiocyanate, Butane, 1-isothiocyanato-3-methyl-, UNII-HLP916O2C9, HLP916O2C9, ISOPENTYL ISOTHIOCYANATE, FEMA NO. 4423, DTXSID00211876, ISOAMYL ISOTHIOCYANATE [FHFI], ISOTHIOCYANIC ACID, ISOPENTYL ESTER, 3-methylbutylisothiocyanate, Isoamylisothiocyanat, MFCD00060419, SCHEMBL1679686, 1-isothiocyanato-3-methyl-butane, DTXCID30134367, 1-Isothiocyanato-3-methylbutane #, ALBB-028451, AKOS000212399, FS-4584, FI135603, DB-054291, NS00122444, EN300-307433, Q27279995 |
|---|---|
| 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 | CCCCN=C=S)))))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Isothiocyanates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 92.7 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-isothiocyanato-3-methylbutane |
| Prediction Hob | 1.0 |
| Class | Isothiocyanates |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 3.3 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H11NS |
| Prediction Swissadme | 0.0 |
| Inchi Key | JATNWMBUDXLMEO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.771 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.305 |
| Synonyms | Isoamyl isothiocyanic acid, 1-Isothiocyanato-3-methyl-butane, 1-Isothiocyanato-3-methylbutane, 3-methylbutyl isothiocyanate |
| Esol Class | Soluble |
| Functional Groups | CN=C=S |
| Compound Name | Isoamyl isothiocyanate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 129.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 129.061 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 129.229 |
| 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 | -2.5159136 |
| Inchi | InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3 |
| Smiles | CC(C)CCN=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 Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1530 - 3. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all