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Molecule
2-Amino-6-Ethoxybenzothiazole
CAS: 94-45-1 · C9H10N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-45-1
- Molecular Formula
- C9H10N2OS
- Molecular Mass
- 194.26 g/mol
Identifiers
CAS Registry Number
94-45-1
SMILES
CCOc1ccc2[nH]c(=N)sc2c1
InChI Key
KOYJWFGMEBETBU-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2OS/c1-2-12-6-3-4-7-8(5-6)13-9(10)11-7/h3-5H,2H2,1H3,(H2,10,11)
Names and Synonyms
- 2-Amino-6-Ethoxybenzothiazole Systematic Name
- 2-Benzothiazolamine, 6-ethoxy- Synonym
- Benzothiazole, 2-amino-6-ethoxy- Synonym
- Benzothiazole, 1-amino-5-ethoxy- Synonym
- 6-Ethoxy-2-benzothiazolamine Synonym
- 2-Amino-6-ethoxybenzothiazole Synonym
- 6-Ethoxy-2-aminobenzothiazole Synonym
- 6-Ethoxy-1,3-benzothiazol-2-ylamine Synonym
- NSC 28731 Synonym
- (6-Ethoxybenzothiazol-2-yl)amine Synonym
- 6-Ethoxybenzo[d]thiazol-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.26 g/mol | CAS Common Chemistry |
| 194.259 g/mol | RDKit | |
| 196.145 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(SC=2C=C(OCC)C=CC12)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2OS/c1-2-12-6-3-4-7-8(5-6)13-9(10)11-7/h3-5H,2H2,1H3,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KOYJWFGMEBETBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161-162 °C | CAS Common Chemistry |
| Name | 2-Amino-6-ethoxybenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.870000000000005 Ų | RDKit |
| 48.87 Ų | RDKit | |
| LogP | 2.10757 | RDKit |
| 2.1076 | RDKit | |
| Molar Refractivity | 53.19940000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 194.05138394 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 194.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2OS.
