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Molecule
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
Identifiers
CAS Registry Number
17557-67-4
SMILES
CS(=O)(=O)c1ccc2[nH]c(=N)sc2c1
InChI Key
ZYHNHJAMVNINSY-UHFFFAOYSA-N
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)
Names and Synonyms
- 6-(Methylsulfonyl)-2-Benzothiazolamine Synonym
- 2-Benzothiazolamine, 6-(methylsulfonyl)- Synonym
- Benzothiazole, 2-amino-6-(methylsulfonyl)- Synonym
- 6-(Methylsulfonyl)-2-benzothiazolamine Synonym
- 2-Amino-6-(methylsulfonyl)benzothiazole Synonym
- 2-Amino-6-methanesulfonylbenzothiazole Synonym
- [6-(Methanesulfonyl)benzothiazol-2-yl]amine Synonym
- SKA 16 Synonym
- 6-Methylsulfonylbenzothiazol-2-amine Synonym
- 6-Methylsulfonyl-2-aminobenzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.30 g/mol | CAS Common Chemistry |
| 228.29800000000003 g/mol | RDKit | |
| 228.298 g/mol | RDKit | |
| 230.177 g/mol | chempirical lib | |
| 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 |
| 1.1124 | RDKit | |
| Molar Refractivity | 55.140200000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 228.002719496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 228.30 g/mol. Edit any field — others recompute live.
