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6-(Methylsulfonyl)-2-Benzothiazolamine
CAS: 17557-67-4 | C8H8N2O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17557-67-4
Molecular Formula:
C8H8N2O2S2
Molecular Mass:
228.30 g/mol
Names and Synonyms:
6-(Methylsulfonyl)-2-Benzothiazolamine
2-Benzothiazolamine, 6-(methylsulfonyl)-
Benzothiazole, 2-amino-6-(methylsulfonyl)-
6-(Methylsulfonyl)-2-benzothiazolamine
2-Amino-6-(methylsulfonyl)benzothiazole
2-Amino-6-methanesulfonylbenzothiazole
[6-(Methanesulfonyl)benzothiazol-2-yl]amine
SKA 16
6-Methylsulfonylbenzothiazol-2-amine
6-Methylsulfonyl-2-aminobenzothiazole
Identifiers:
SMILES:
CS(=O)(=O)c1ccc2[nH]c(=N)sc2c1
InChI:
InChI=1S/C8H8N2O2S2/c1-14(11,12)5-2-3-6-7(4-5)13-8(9)10-6/h2-4H,1H3,(H2,9,10)
Key Properties
Melting Point
226-228 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 228.30 g/mol | CAS Common Chemistry |
| 228.29800000000003 g/mol | RDKit | |
| 228.002719496 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C=1C=CC=2N=C(SC2C1)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O2S2/c1-14(11,12)5-2-3-6-7(4-5)13-8(9)10-6/h2-4H,1H3,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZYHNHJAMVNINSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226-228 °C | CAS Common Chemistry |
| Name | 6-(Methylsulfonyl)-2-benzothiazolamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.78 Ų | RDKit |
| LogP | 1.1123700000000003 | RDKit |
| Molar Refractivity | 55.140200000000014 | RDKit |
