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6-Ethoxy-2-Mercaptobenzothiazole
CAS: 120-53-6 | C9H9NOS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-53-6
Molecular Formula:
C9H9NOS2
Molecular Mass:
211.31 g/mol
Names and Synonyms:
6-Ethoxy-2-Mercaptobenzothiazole
2(3H)-Benzothiazolethione, 6-ethoxy-
2-Benzothiazolethiol, 6-ethoxy-
Benzothiazole, 6-ethoxy-2-mercapto-
6-Ethoxy-2(3H)-benzothiazolethione
2-Mercapto-6-ethoxybenzothiazole
6-Ethoxy-2-mercaptobenzothiazole
6-Ethoxy-2-benzothiazolethiol
6-Ethoxybenzothiazoline-2-thione
6-Ethoxybenzothiazole-2-thione
6-Ethoxy-1,3-benzothiazole-2-thiol
NSC 503424
Identifiers:
SMILES:
CCOc1ccc2nc(S)sc2c1
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)
Key Properties
Melting Point
189 °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 | 211.31 g/mol | CAS Common Chemistry |
| 211.311 g/mol | RDKit | |
| 211.012555908 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 58.041000000000025 | RDKit |
