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Molecule
2-(Methylthio)Benzothiazole
CAS: 615-22-5 · C8H7NS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 615-22-5
- Molecular Formula
- C8H7NS2
- Molecular Mass
- 181.29 g/mol
Identifiers
CAS Registry Number
615-22-5
SMILES
CSc1nc2ccccc2s1
InChI Key
UTBVIMLZIRIFFR-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
Names and Synonyms
- 2-(Methylthio)Benzothiazole Systematic Name
- Benzothiazole, 2-(methylthio)- Synonym
- 2-(Methylthio)benzothiazole Synonym
- 2-(Methylmercapto)benzothiazole Synonym
- Methylcaptax Synonym
- NSC 31259 Synonym
- NSC 41046 Synonym
- NSC 5352 Synonym
- 2-Methylsulfanyl-1,3-benzothiazole Synonym
- 2-(Methylthio)benzo[d]thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.29 g/mol | CAS Common Chemistry |
| 181.285 g/mol | RDKit | |
| 183.164 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(SC=2C=CC=CC12)SC | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UTBVIMLZIRIFFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44 °C | CAS Common Chemistry |
| Name | 2-(Methylthio)benzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 3.018200000000001 | RDKit |
| 3.0182 | RDKit | |
| Molar Refractivity | 51.401000000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 181.001991224 g/mol | RDKit |
| Boiling Point | 174-175 °C @ 22 Torr | CAS Common Chemistry |
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 = 181.29 g/mol. Edit any field — others recompute live.
