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Acibenzolar-S-Methyl
CAS: 135158-54-2 | C8H6N2OS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135158-54-2
Molecular Formula:
C8H6N2OS2
Molecular Mass:
210.28 g/mol
Names and Synonyms:
Acibenzolar-S-Methyl
1,2,3-Benzothiadiazole-7-carbothioic acid, S-methyl ester
CGA 245704
Actigard
Benzothiadiazole
BTH
Acibenzolar-S-methyl
Bendicar
Bion
Bion (pesticide)
BTH (agrochemical)
Bion 50WG
Bion 49
Actigard AM 87
Bion 500WG
Identifiers:
SMILES:
CSC(=O)c1cccc2nnsc12
InChI:
InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3
Key Properties
Boiling Point
267 °C (approx)
CAS Common Chemistry
Melting Point
132.9 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.28 g/mol | CAS Common Chemistry |
| 210.283 g/mol | RDKit | |
| 209.992154812 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acibenzolar-S-methyl | CAS Common Chemistry |
| Boiling Point | 267 °C (approx) | CAS Common Chemistry |
| Canonical SMILES | O=C(SC)C1=CC=CC=2N=NSC21 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UELITFHSCLAHKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132.9 °C | CAS Common Chemistry |
| Name | Acibenzolar-S-methyl | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.85 Ų | RDKit |
| LogP | 2.1945000000000006 | RDKit |
| Molar Refractivity | 55.26050000000002 | RDKit |
