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Acibenzolar-S-methyl

CAT: 0127-OR1034274Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
135158-54-2
Purity
98%
Smiles
O=C(SC)C1=C2SN=NC2=CC=C1

Chemical Information

Acibenzolar-S-Methyl

Acibenzolar-S-methyl is a benzothiadiazole that is the S-methyl thioester derivative of acibenzolar. A profungicide (by hydrolysis of the thioester group to give the corresponding carboxylic acid), it is used as a fungicide and plant activator on a variety of crops, including cotton, chili peppers, lettuce, onions, spinach, tobacco, and tomatoes. It has a role as a profungicide, a plant activator and an antifungal agrochemical. It is a benzothiadiazole and a thioester. It is functionally related to an acibenzolar.

CAS Number135158-54-2
PubChem CID86412
IUPAC NameS-methyl 1,2,3-benzothiadiazole-7-carbothioate
Molecular FormulaC8H6N2OS2
Molecular Weight210.3
XLogP2.3
Topological Polar Surface Area96.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity212
SMILES
CSC(=O)C1=C2C(=CC=C1)N=NS2
InChI
InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3
InChIKey
UELITFHSCLAHKR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Acibenzolar-S-Methyl
CAS: 135158-54-2
CID: 86412
Formula: C8H6N2OS2
MW: 210.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight210.3
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass209.99215517
Monoisotopic Mass209.99215517
Topological Polar Surface Area96.4 Ų
Heavy Atom Count13
Formal Charge0
Complexity212
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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