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Molecule
Acibenzolar-S-Methyl
CAS: 135158-54-2 · C8H6N2OS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 135158-54-2
- Molecular Formula
- C8H6N2OS2
- Molecular Mass
- 210.28 g/mol
Identifiers
CAS Registry Number
135158-54-2
SMILES
CSC(=O)c1cccc2nnsc12
InChI Key
UELITFHSCLAHKR-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3
Names and Synonyms
- Acibenzolar-S-Methyl Synonym
- 1,2,3-Benzothiadiazole-7-carbothioic acid, S-methyl ester Synonym
- CGA 245704 Synonym
- Actigard Synonym
- Benzothiadiazole Synonym
- BTH Synonym
- Acibenzolar-S-methyl Synonym
- Bendicar Synonym
- Bion Synonym
- Bion (pesticide) Synonym
- BTH (agrochemical) Synonym
- Bion 50WG Synonym
- Bion 49 Synonym
- Actigard AM 87 Synonym
- Bion 500WG Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.28 g/mol | CAS Common Chemistry |
| 210.283 g/mol | RDKit | |
| 212.162 g/mol | chempirical lib | |
| 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 |
| 2.1945 | RDKit | |
| Molar Refractivity | 55.26050000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 209.992154812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 210.28 g/mol. Edit any field — others recompute live.
