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Molecule
2-(4-Morpholinothio)Benzothiazole
CAS: 102-77-2 · C11H12N2OS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102-77-2
- Molecular Formula
- C11H12N2OS2
- Molecular Mass
- 252.36 g/mol
Identifiers
CAS Registry Number
102-77-2
SMILES
c1ccc2sc(SN3CCOCC3)nc2c1
InChI Key
MHKLKWCYGIBEQF-UHFFFAOYSA-N
InChI
InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2
Names and Synonyms
- 2-(4-Morpholinothio)Benzothiazole Systematic Name
- Benzothiazole, 2-(4-morpholinylthio)- Synonym
- Benzothiazole, 2-(morpholinothio)- Synonym
- Morpholine, 4-(2-benzothiazolylthio)- Synonym
- 2-(4-Morpholinylthio)benzothiazole Synonym
- Sulfenamide M Synonym
- Amax Synonym
- Santocure MOR Synonym
- Vulcafor BSM Synonym
- 2-Benzothiazolyl N-morpholino sulfide Synonym
- 4-(2-Benzothiazolylthio)morpholine Synonym
- N,N-(Oxydiethylene)benzothiazole-2-sulfenamide Synonym
- 2-(Morpholinothio)benzothiazole Synonym
- Vulkacit MOZ Synonym
- 2-Benzothiazolesulfenemorpholide Synonym
- 2-Benzothiazolylsulfenylmorpholine Synonym
- NOBS Special Synonym
- 2-(4-Morpholinylmercapto)benzothiazole Synonym
- Sulfenax MOR Synonym
- Nocceler MSA Synonym
- Vulcafor MBS Synonym
- N-Oxydiethylene-2-benzothiazolylsulfenamide Synonym
- Meramid M Synonym
- Soxinol NBS Synonym
- Delac MOR Synonym
- Vulkacit MOZ/LG Synonym
- MBS Synonym
- Sanceler NOB Synonym
- Nocceler MSA-G Synonym
- N-Morpholino-2-benzothiazolylsulfenamide Synonym
- SA-M Synonym
- N-Oxydiethyl-2-benzothiazolesulfenamide Synonym
- OBTS Synonym
- Cure-rite OBTS Synonym
- 2-Benzothiazolesulfenic acid morpholide Synonym
- Accel NS Synonym
- 2-(4-Morpholinothio)benzothiazole Synonym
- Rhenogran MBS 80 Synonym
- NSC 70078 Synonym
- Santocure MBS Synonym
- Pilcure MOR Synonym
- Accelerator NS Synonym
- NS Synonym
- NOBS Synonym
- MBS 80 Synonym
- N-(Oxidiethylene)-2-benzothiazolyl sulfenamide Synonym
- 2-(Morpholin-4-ylsulfanyl)-1,3-benzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.36 g/mol | CAS Common Chemistry |
| 252.36399999999995 g/mol | RDKit | |
| 252.364 g/mol | RDKit | |
| 254.243 g/mol | chempirical lib | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.34 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | N1=C(SC=2C=CC=CC12)SN3CCOCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MHKLKWCYGIBEQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80 °C | CAS Common Chemistry |
| Name | 2-(4-Morpholinothio)benzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.36 Ų | RDKit |
| LogP | 2.6356 | RDKit |
| Molar Refractivity | 67.86900000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 252.039105004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 252.36 g/mol; density = 1.340 g/mL. Edit any field — others recompute live.
