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Molecule
2-(4-Morpholinodithio)Benzothiazole
CAS: 95-32-9 · C11H12N2OS3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-32-9
- Molecular Formula
- C11H12N2OS3
- Molecular Mass
- 284.43 g/mol
Identifiers
CAS Registry Number
95-32-9
SMILES
c1ccc2sc(SSN3CCOCC3)nc2c1
InChI Key
QRYFCNPYGUORTK-UHFFFAOYSA-N
InChI
InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2
Names and Synonyms
- 2-(4-Morpholinodithio)Benzothiazole Synonym
- Benzothiazole, 2-(4-morpholinyldithio)- Synonym
- Benzothiazole, 2-(morpholinodithio)- Synonym
- 2-(4-Morpholinyldithio)benzothiazole Synonym
- Morfax Synonym
- 2-(Morpholinodithio)benzothiazole Synonym
- 2-Benzothiazolyl morpholino disulfide Synonym
- N-(4-Morpholinyl) 2-benzothiazolyl disulfide Synonym
- Morpholino 2-benzothiazolyl disulfide Synonym
- Vulcuren 2 Synonym
- 2-(4-Morpholinodithio)benzothiazole Synonym
- 2-Benzothiazolyl 4-morpholinyl disulfide Synonym
- Accel DS Synonym
- Nocceler MDB Synonym
- Disulfal MG Synonym
- NSC 519695 Synonym
- Nocceler MDB-P Synonym
- N-(2-Benzothiazolyldithio)morpholine Synonym
- Accelerator 26 Synonym
- Accelerator MDB Synonym
- Accelerator DS Synonym
- MDB Synonym
- 4-Morpholinyl-2-benzothiazole disulfide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.43 g/mol | CAS Common Chemistry |
| 284.431 g/mol | RDKit | |
| 286.303 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(SSN2CCOCC2)SC=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QRYFCNPYGUORTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125 °C | CAS Common Chemistry |
| Name | 2-(4-Morpholinodithio)benzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.36 Ų | RDKit |
| LogP | 3.283800000000002 | RDKit |
| 3.2838 | RDKit | |
| Molar Refractivity | 75.46000000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 284.011176004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 284.43 g/mol. Edit any field — others recompute live.
