2-Methylbutyl isothiocyanate
PubChem CID: 138225
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| Compound Synonyms | 2-Methylbutyl isothiocyanate, 4404-51-7, 1-Isothiocyanato-2-methylbutane, 2-METHYLBUTylisoTHIOCYANATE, MFCD00060414, 2-Methylbutylisothiocyanat, SCHEMBL3123999, DTXSID80963164, 1-Isothiocyanato-2-methylbutane #, STR04869, AKOS009157805, DB-021380, EN300-2510161, 4736-57-6, 641-325-3 |
|---|---|
| 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 | CCCC))CN=C=S |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Isothiocyanates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.7 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-isothiocyanato-2-methylbutane |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H11NS |
| Inchi Key | MKWQGOSIKKPMLW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-methyl butyl isothiocyanate, 2-methyl-butyl isothiocyanate, 2-methylbutyl isothiocyanate |
| Esol Class | Soluble |
| Functional Groups | CN=C=S |
| Compound Name | 2-Methylbutyl isothiocyanate |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H11NS/c1-3-6(2)4-7-5-8/h6H,3-4H2,1-2H3 |
| Smiles | CCC(C)CN=C=S |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Putranjiva Roxburghii (Plant) Rel Props:Reference:ISBN:9780387706375