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2-(Methylthio)Benzothiazole
CAS: 615-22-5 | C8H7NS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-22-5
Molecular Formula:
C8H7NS2
Molecular Mass:
181.29 g/mol
Names and Synonyms:
2-(Methylthio)Benzothiazole
Benzothiazole, 2-(methylthio)-
2-(Methylthio)benzothiazole
2-(Methylmercapto)benzothiazole
Methylcaptax
NSC 31259
NSC 41046
NSC 5352
2-Methylsulfanyl-1,3-benzothiazole
2-(Methylthio)benzo[d]thiazole
Identifiers:
SMILES:
CSc1nc2ccccc2s1
InChI:
InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
Key Properties
Boiling Point
174-175 °C @ Press: 22 Torr
CAS Common Chemistry
Melting Point
44 °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 | 181.29 g/mol | CAS Common Chemistry |
| 181.285 g/mol | RDKit | |
| 181.001991224 g/mol | RDKit | |
| Boiling Point | 174-175 °C @ Press: 22 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 51.401000000000025 | RDKit |
