4-(Methylthio)butyl thiocyanate
PubChem CID: 89295500
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| Compound Synonyms | 4-(Methylthio)butyl thiocyanate, 1SCS723I0R, 4-Methylsulfanylbutyl thiocyanate, 1-(Methylthio)-4-thiocyanobutane, Thiocyanic acid, 4-(methylthio)butyl ester, 41756-12-1, UNII-1SCS723I0R, 1-Thiocyanato-4-(methylthio)butane, 4-methylthiobutylthiocyanate, 4-methylsulanylbutyl thiocyanate, SCHEMBL14294571, CHEBI:180129, DTXSID601266445, 4-(Methylthio)butyl thiocyanate, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CSCCCCSC#N |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Thiocyanates |
| Description | Isolated from Eruca sativa (rocket). 1-Thiocyanato-4-(methylthio)butane is found in brassicas. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylsulfanylbutyl thiocyanate |
| Class | Thiocyanates |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.3 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H11NS2 |
| Inchi Key | FUCWJZPPDWREHP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 4-(Methylthio)butyl thiocyanate, 9CI, 4-(methylthio)Butyl thiocyanate, 9ci, {[4-(methylsulphanyl)butyl]sulphanyl}carbonitrile, 1-thiocyanato-4-(methylthio)butane |
| Esol Class | Very soluble |
| Functional Groups | CSC, CSC#N |
| Compound Name | 4-(Methylthio)butyl thiocyanate |
| Kingdom | Organic compounds |
| Exact Mass | 161.033 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 161.033 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 161.3 |
| 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 |
| Inchi | InChI=1S/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3 |
| Smiles | CSCCCCSC#N |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Thiocyanates |
- 1. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729