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N-(1,1-Dimethylethyl)-2-Benzothiazolesulfenamide
CAS: 95-31-8 | C11H14N2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-31-8
Molecular Formula:
C11H14N2S2
Molecular Weight:
238.38100000000003 g/mol
Names and Synonyms:
N-(1,1-Dimethylethyl)-2-Benzothiazolesulfenamide
Vulkacit NZ/C
NS 80 (vulcanization accelerator)
NS 80
Rubenamid T/Gr
Nocceler NS-G
n-tert-Butyl-2-benzothaiazole sulfonamide
2-Benzothiazolesulfenamide, N-(1,1-dimethylethyl)-
2-Benzothiazolesulfenamide, N-tert-butyl-
N-(1,1-Dimethylethyl)-2-benzothiazolesulfenamide
Santocure NS
Vulkacit NZ
N-tert-Butyl-2-benzothiazolesulfenamide
2-(tert-Butylaminothio)benzothiazole
Benzothiazolyl-2-tert-butylsulfenamide
Nocceler NS
Accel BNS
N-tert-Butyl-2-benzothiazolylsulphenamide
Soxinol NS
Delac NS
2-[[(1,1-Dimethylethyl)amino]thio]benzothiazole
BBTS
Nocceler NS-F
SA-TB
Sanceler NS
Rhenogran TBBS 80
N-tert-Butyl-2-benzothiazolylsulfenamide
NSG
TBBS
NSG (heterocycle)
Sanceler NS-G
N-tert-Butylbenzothiazolesulfenamide
Cure NS
Santocure TBBS
Perkacit TBBS
Sulfenamide TBBS
NSC 84176
Sulfenamide T
NS-P
Sanceler NS-F
NS-F
NS
Vulkacit NZ/EG-C
Luvomaxx TBBS
Antioxidant NS
Nocceler NS-P
Santocure BBTS
TBBS 80
Vanax NS Rodform
Identifiers:
SMILES:
CC(C)(C)NSc1nc2ccccc2s1
InChI:
InChI=1S/C11H14N2S2/c1-11(2,3)13-15-10-12-8-6-4-5-7-9(8)14-10/h4-7,13H,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 238.38 g/mol | Legacy Database |
| density | 1.29 g/cm³ | Legacy Database |
| cas-canonical-smile | N1=C(SNC(C)(C)C)SC=2C=CC=CC12 None | Legacy Database |
| cas-density | 1.29 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C11H14N2S2/c1-11(2,3)13-15-10-12-8-6-4-5-7-9(8)14-10/h4-7,13H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IUJLOAKJZQBENM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 108 °C None | Legacy Database |
| cas-name | N-(1,1-Dimethylethyl)-2-benzothiazolesulfenamide None | Legacy Database |
| LogP | 3.6915000000000022 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 238.38100000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 238.059840448 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 15 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 24.92 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 68.36570000000003 | RDKit |
