4-Methylthio-(3z)-butenyl isothiocyanate
PubChem CID: 129847952
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| Compound Synonyms | 4-methylthio-(3z)-butenyl isothiocyanate |
|---|---|
| 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 | CSCC/C=CN=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 | (Z)-1-isothiocyanato-4-methylsulfanylbut-1-ene |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H9NS2 |
| Inchi Key | WUWOBYZUQAUUMS-RQOWECAXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-methylthio-(3z)-butenyl isothiocyanate |
| Esol Class | Soluble |
| Functional Groups | C/C=CN=C=S, CSC |
| Compound Name | 4-Methylthio-(3z)-butenyl isothiocyanate |
| 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/h2,4H,3,5H2,1H3/b4-2- |
| Smiles | CSCC/C=C\N=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://doi.org/10.1080/10412905.2005.9698955