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Molecule
6-Ethoxy-2-Mercaptobenzothiazole
CAS: 120-53-6 · C9H9NOS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-53-6
- Molecular Formula
- C9H9NOS2
- Molecular Mass
- 211.31 g/mol
Identifiers
CAS Registry Number
120-53-6
SMILES
CCOc1ccc2nc(S)sc2c1
InChI Key
HOASVNMVYBSLSU-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)
Names and Synonyms
- 6-Ethoxy-2-Mercaptobenzothiazole Systematic Name
- 2(3H)-Benzothiazolethione, 6-ethoxy- Synonym
- 2-Benzothiazolethiol, 6-ethoxy- Synonym
- Benzothiazole, 6-ethoxy-2-mercapto- Synonym
- 6-Ethoxy-2(3H)-benzothiazolethione Synonym
- 2-Mercapto-6-ethoxybenzothiazole Synonym
- 6-Ethoxy-2-mercaptobenzothiazole Synonym
- 6-Ethoxy-2-benzothiazolethiol Synonym
- 6-Ethoxybenzothiazoline-2-thione Synonym
- 6-Ethoxybenzothiazole-2-thione Synonym
- 6-Ethoxy-1,3-benzothiazole-2-thiol Synonym
- NSC 503424 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.31 g/mol | CAS Common Chemistry |
| 211.311 g/mol | RDKit | |
| 213.19 g/mol | chempirical lib | |
| Canonical SMILES | S=C1SC2=CC(OCC)=CC=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HOASVNMVYBSLSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189 °C | CAS Common Chemistry |
| Name | 6-Ethoxy-2-mercaptobenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| LogP | 2.9837000000000007 | RDKit |
| 2.9837 | RDKit | |
| Molar Refractivity | 58.041000000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 211.012555908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 211.31 g/mol. Edit any field — others recompute live.
