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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 Weight:
252.36399999999995 g/mol
Names and Synonyms:
2-(4-Morpholinothio)Benzothiazole
Common Name
2-(4-Morpholinothio)benzothiazole
Synonym
N-Oxydiethyl-2-benzothiazolesulfenamide
Synonym
Meramid M
Synonym
Nocceler MSA
Synonym
2-(Morpholinothio)benzothiazole
Synonym
Vulcafor BSM
Synonym
N-(Oxidiethylene)-2-benzothiazolyl sulfenamide
Synonym
NOBS
Synonym
Accelerator NS
Synonym
Santocure MBS
Synonym
Accel NS
Synonym
Cure-rite OBTS
Synonym
N-Morpholino-2-benzothiazolylsulfenamide
Synonym
Sanceler NOB
Synonym
MBS
Synonym
2-(4-Morpholinylmercapto)benzothiazole
Synonym
NOBS Special
Synonym
2-Benzothiazolylsulfenylmorpholine
Synonym
Vulkacit MOZ
Synonym
4-(2-Benzothiazolylthio)morpholine
Synonym
Sulfenamide M
Synonym
Benzothiazole, 2-(4-morpholinylthio)-
Synonym
2-(Morpholin-4-ylsulfanyl)-1,3-benzothiazole
Synonym
MBS 80
Synonym
NS
Synonym
2-Benzothiazolesulfenic acid morpholide
Synonym
OBTS
Synonym
Vulkacit MOZ/LG
Synonym
Delac MOR
Synonym
Soxinol NBS
Synonym
Sulfenax MOR
Synonym
2-Benzothiazolesulfenemorpholide
Synonym
2-Benzothiazolyl N-morpholino sulfide
Synonym
Santocure MOR
Synonym
Amax
Synonym
Pilcure MOR
Synonym
NSC 70078
Synonym
Rhenogran MBS 80
Synonym
SA-M
Synonym
Nocceler MSA-G
Synonym
N-Oxydiethylene-2-benzothiazolylsulfenamide
Synonym
Vulcafor MBS
Synonym
N,N-(Oxydiethylene)benzothiazole-2-sulfenamide
Synonym
2-(4-Morpholinylthio)benzothiazole
Synonym
Morpholine, 4-(2-benzothiazolylthio)-
Synonym
Benzothiazole, 2-(morpholinothio)-
Synonym
Identifiers:
SMILES:
c1ccc2sc(SN3CCOCC3)nc2c1
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 252.36399999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 252.039105004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 16 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 25.36 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.6356 | RDKit |
| molecular_mass | 252.36 g/mol | Legacy Database |
| density | 1.34 g/cm³ | Legacy Database |
| cas-canonical-smile | N1=C(SC=2C=CC=CC12)SN3CCOCC3 None | Legacy Database |
| cas-density | 1.34 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=MHKLKWCYGIBEQF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 80 °C None | Legacy Database |
| cas-name | 2-(4-Morpholinothio)benzothiazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 67.86900000000001 | RDKit |