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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 Mass:
252.36 g/mol
Names and Synonyms:
2-(4-Morpholinothio)Benzothiazole
Benzothiazole, 2-(4-morpholinylthio)-
Benzothiazole, 2-(morpholinothio)-
Morpholine, 4-(2-benzothiazolylthio)-
2-(4-Morpholinylthio)benzothiazole
Sulfenamide M
Amax
Santocure MOR
Vulcafor BSM
2-Benzothiazolyl N-morpholino sulfide
4-(2-Benzothiazolylthio)morpholine
N,N-(Oxydiethylene)benzothiazole-2-sulfenamide
2-(Morpholinothio)benzothiazole
Vulkacit MOZ
2-Benzothiazolesulfenemorpholide
2-Benzothiazolylsulfenylmorpholine
NOBS Special
2-(4-Morpholinylmercapto)benzothiazole
Sulfenax MOR
Nocceler MSA
Vulcafor MBS
N-Oxydiethylene-2-benzothiazolylsulfenamide
Meramid M
Soxinol NBS
Delac MOR
Vulkacit MOZ/LG
MBS
Sanceler NOB
Nocceler MSA-G
N-Morpholino-2-benzothiazolylsulfenamide
SA-M
N-Oxydiethyl-2-benzothiazolesulfenamide
OBTS
Cure-rite OBTS
2-Benzothiazolesulfenic acid morpholide
Accel NS
2-(4-Morpholinothio)benzothiazole
Rhenogran MBS 80
NSC 70078
Santocure MBS
Pilcure MOR
Accelerator NS
NS
NOBS
MBS 80
N-(Oxidiethylene)-2-benzothiazolyl sulfenamide
2-(Morpholin-4-ylsulfanyl)-1,3-benzothiazole
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
Key Properties
Melting Point
80 °C
CAS Common Chemistry
Density
1.34 g/cm³
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 | 252.36 g/mol | CAS Common Chemistry |
| 252.36399999999995 g/mol | RDKit | |
| 252.039105004 g/mol | RDKit | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.34 g/cm3 @ Temp: 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 | RDKit |
