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Molecule
2-Methylnaphtho[2,3-D]Thiazole
CAS: 6957-25-1 · C12H9NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6957-25-1
- Molecular Formula
- C12H9NS
- Molecular Mass
- 199.28 g/mol
Identifiers
CAS Registry Number
6957-25-1
SMILES
Cc1nc2cc3ccccc3cc2s1
InChI Key
VEDVLCBGJDVXTE-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NS/c1-8-13-11-6-9-4-2-3-5-10(9)7-12(11)14-8/h2-7H,1H3
Names and Synonyms
- 2-Methylnaphtho[2,3-D]Thiazole Systematic Name
- Naphtho[2,3-d]thiazole, 2-methyl- Synonym
- 2-Methylnaphtho[2,3-d]thiazole Synonym
- NSC 66161 Synonym
- 2-Methylnaphtho[2,3-d][1,3]thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.28 g/mol | CAS Common Chemistry |
| 199.27799999999996 g/mol | RDKit | |
| 199.278 g/mol | RDKit | |
| 199.271 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=2C=C3C=CC=CC3=CC2SC1C | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NS/c1-8-13-11-6-9-4-2-3-5-10(9)7-12(11)14-8/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VEDVLCBGJDVXTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methylnaphtho[2,3-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 |
Spectral Data
NMR, IR, and Mass spectral data
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.
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.
