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Isoprothiolane

CAT: 0931-T36596-06Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-T36596-06Size:200 mg
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CAS Number
50512-35-1
Target
Parasite, Antifungal, Interleukin
Related Pathways
Immunology/Inflammation, Microbiology/Virology
Purity
0.9987
Bioactivity
Isoprothiolane is a foliar spray fungicide with eradicant and protectant activities against fungal diseases of rice plant caused by Pyvioutavia oryzae Cav.
Smiles
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1
Molecular Formula
C12H18O4S2
Molecular Weight
290.4
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Isoprothiolane

Isoprothiolane is a malonate ester that is diisopropyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. An insecticide and fungicide used to control a range of diseases including Pyricularia oryzae, Helminthosporium sigmoideum and Fusarium nivale. It has a role as an insecticide, an environmental contaminant, a phospholipid biosynthesis inhibitor and an antifungal agrochemical. It is an isopropyl ester, a malonate ester and a member of dithiolanes. It is functionally related to a malonic acid. It derives from a hydride of a 1,3-dithiolane.

CAS Number50512-35-1
PubChem CID39681
IUPAC Namedipropan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate
Molecular FormulaC12H18O4S2
Molecular Weight290.4
XLogP3.3
Topological Polar Surface Area103
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count18
Formal Charge0
Complexity329
SMILES
CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C
InChI
InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3
InChIKey
UFHLMYOGRXOCSL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isoprothiolane
CAS: 50512-35-1
CID: 39681
Formula: C12H18O4S2
MW: 290.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight290.4
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass290.06465140
Monoisotopic Mass290.06465140
Topological Polar Surface Area103 Ų
Heavy Atom Count18
Formal Charge0
Complexity329
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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