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2-(4-Morpholinodithio)Benzothiazole
CAS: 95-32-9 | C11H12N2OS3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-32-9
Molecular Formula:
C11H12N2OS3
Molecular Mass:
284.43 g/mol
Names and Synonyms:
2-(4-Morpholinodithio)Benzothiazole
Benzothiazole, 2-(4-morpholinyldithio)-
Benzothiazole, 2-(morpholinodithio)-
2-(4-Morpholinyldithio)benzothiazole
Morfax
2-(Morpholinodithio)benzothiazole
2-Benzothiazolyl morpholino disulfide
N-(4-Morpholinyl) 2-benzothiazolyl disulfide
Morpholino 2-benzothiazolyl disulfide
Vulcuren 2
2-(4-Morpholinodithio)benzothiazole
2-Benzothiazolyl 4-morpholinyl disulfide
Accel DS
Nocceler MDB
Disulfal MG
NSC 519695
Nocceler MDB-P
N-(2-Benzothiazolyldithio)morpholine
Accelerator 26
Accelerator MDB
Accelerator DS
MDB
4-Morpholinyl-2-benzothiazole disulfide
Identifiers:
SMILES:
c1ccc2sc(SSN3CCOCC3)nc2c1
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
Key Properties
Melting Point
125 °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 | 284.43 g/mol | CAS Common Chemistry |
| 284.431 g/mol | RDKit | |
| 284.011176004 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 75.46000000000002 | RDKit |
