1-Butene, 4-isothiocyanato-1-(methylthio)-
PubChem CID: 5368086
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1-Butene, 4-isothiocyanato-1-(methylthio)-, 4-Methylthio-3-butenyl isothiocyanate, (E)-4-isothiocyanato-1-methylsulfanylbut-1-ene, SCHEMBL432818, RYSPJKHYSHFYEB-HWKANZROSA-N, DTXSID201272361, 13028-50-7, (E)-4-Methylthio-3-butenyl isothiocyanate, (1E)-4-Isothiocyanato-1-(methylsulfanyl)-1-butene # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CS/C=C/CCN=C=S |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Isothiocyanates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 125.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-isothiocyanato-1-methylsulfanylbut-1-ene |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H9NS2 |
| Inchi Key | RYSPJKHYSHFYEB-HWKANZROSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-methylthio-3-butenyl isothiocyanate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/SC, CN=C=S |
| Compound Name | 1-Butene, 4-isothiocyanato-1-(methylthio)- |
| Exact Mass | 159.018 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 159.018 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 159.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h3,5H,2,4H2,1H3/b5-3+ |
| Smiles | CS/C=C/CCN=C=S |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18189352