2-[Bis(methylthio)methylene]malononitrile - CAS 5147-80-8
Catalog: |
BB027452 |
Product Name: |
2-[Bis(methylthio)methylene]malononitrile |
CAS: |
5147-80-8 |
Synonyms: |
2-[bis(methylsulfanyl)methylidene]propanedinitrile |
IUPAC Name: | 2-[bis(methylsulfanyl)methylidene]propanedinitrile |
Description: | 2-[Bis(methylthio)methylene]malononitrile (CAS# 5147-80-8) is a useful reagent for synthesis of isoxazolo[5,4-b]pyridine, pyrrolo[3,2-d]isoxazole, isoxazolo[5,4-b]-azepine-4,7-dione and isoxazole derivatives that could possess anti-cancer properties. |
Molecular Weight: | 170.26 |
Molecular Formula: | C6H6N2S2 |
Canonical SMILES: | CSC(=C(C#N)C#N)SC |
InChI: | InChI=1S/C6H6N2S2/c1-9-6(10-2)5(3-7)4-8/h1-2H3 |
InChI Key: | FICQFRCPSFCFBY-UHFFFAOYSA-N |
Boiling Point: | 248.3 °C at 760 mmHg |
Melting Point: | 76-78 °C |
Purity: | 98 % |
Density: | 1.256 g/cm3 |
Appearance: | Orange |
MDL: | MFCD00052730 |
LogP: | 1.97116 |
GHS Hazard Statement: | H302 (97.78%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
JP-2021121581-A | 3- (Pyrazole-1-yl) benzoic acid amide derivative and pest control agent | 20200131 |
WO-2021142420-A1 | PYRAZOLO[1,5-a]PYRIMIDIN-7(4H)-ONE INHIBITORS OF DYNEIN | 20200110 |
CN-111480649-A | Application of malononitrile compound as bactericide | 20190129 |
CN-111484429-A | Malononitrile compound and application thereof | 20190129 |
WO-2020156297-A1 | Malononitrile compound and application thereof | 20190129 |
PMID | Publication Date | Title | Journal |
22259424 | 20120101 | 3-Amino-5-(piperidin-1-yl)thio-phene-2,4-dicarbonitrile | Acta crystallographica. Section E, Structure reports online |
21179366 | 20100101 | Studies on the reactivity of (9-Methyl-5,6-dihydronaphtho[1â,2â:4,5]-thieno[2,3-d]pyrimidin-11-yl)hydrazine towards some reagents for biological evaluation | Scientia pharmaceutica |
20032863 | 20091125 | Regioselective synthesis of new 2-(E)-cyano(thiazolidin-2-ylidene)thiazoles | Molecules (Basel, Switzerland) |
Complexity: | 213 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 169.99724055 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 169.99724055 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 98.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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