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Molecule
2-Methylnaphtho[1,2-D]Thiazole
CAS: 2682-45-3 · C12H9NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2682-45-3
- Molecular Formula
- C12H9NS
- Molecular Mass
- 199.28 g/mol
Identifiers
CAS Registry Number
2682-45-3
SMILES
Cc1nc2c(ccc3ccccc32)s1
InChI Key
OUXMJRMYZCEVKO-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NS/c1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8/h2-7H,1H3
Names and Synonyms
- 2-Methylnaphtho[1,2-D]Thiazole Systematic Name
- Naphtho[1,2-d]thiazole, 2-methyl- Synonym
- 2-Methylnaphtho[1,2-d]thiazole Synonym
- 2-Methyl-β-naphthothiazole Synonym
- 2-Methyl-β-naphthiazole Synonym
- NSC 332548 Synonym
- 2-Methyl-α-naphthothiazole Synonym
- 2-Methylnaphtho[1,2-d][1,3]thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.28 g/mol | CAS Common Chemistry |
| 199.278 g/mol | RDKit | |
| 199.271 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(SC2=CC=C3C=CC=CC3=C12)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NS/c1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OUXMJRMYZCEVKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-97 °C | CAS Common Chemistry |
| Name | 2-Methylnaphtho[1,2-d]thiazole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 3.7579200000000013 | RDKit |
| 3.7579 | RDKit | |
| Molar Refractivity | 61.86300000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 199.045570288 g/mol | RDKit |
| Boiling Point | 165-168 °C @ 5.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 199.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NS.
