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Molecule
N-(1,1-Dimethylethyl)-2-Benzothiazolesulfenamide
CAS: 95-31-8 · C11H14N2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-31-8
- Molecular Formula
- C11H14N2S2
- Molecular Mass
- 238.38 g/mol
Identifiers
CAS Registry Number
95-31-8
SMILES
CC(C)(C)NSc1nc2ccccc2s1
InChI Key
IUJLOAKJZQBENM-UHFFFAOYSA-N
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
Names and Synonyms
- N-(1,1-Dimethylethyl)-2-Benzothiazolesulfenamide Synonym
- Vulkacit NZ/C Synonym
- NS 80 (vulcanization accelerator) Synonym
- NS 80 Synonym
- Rubenamid T/Gr Synonym
- Nocceler NS-G Synonym
- n-tert-Butyl-2-benzothaiazole sulfonamide Synonym
- 2-Benzothiazolesulfenamide, N-(1,1-dimethylethyl)- Synonym
- 2-Benzothiazolesulfenamide, N-tert-butyl- Synonym
- N-(1,1-Dimethylethyl)-2-benzothiazolesulfenamide Synonym
- Santocure NS Synonym
- Vulkacit NZ Synonym
- N-tert-Butyl-2-benzothiazolesulfenamide Synonym
- 2-(tert-Butylaminothio)benzothiazole Synonym
- Benzothiazolyl-2-tert-butylsulfenamide Synonym
- Nocceler NS Synonym
- Accel BNS Synonym
- N-tert-Butyl-2-benzothiazolylsulphenamide Synonym
- Soxinol NS Synonym
- Delac NS Synonym
- 2-[[(1,1-Dimethylethyl)amino]thio]benzothiazole Synonym
- BBTS Synonym
- Nocceler NS-F Synonym
- SA-TB Synonym
- Sanceler NS Synonym
- Rhenogran TBBS 80 Synonym
- N-tert-Butyl-2-benzothiazolylsulfenamide Synonym
- NSG Synonym
- TBBS Synonym
- NSG (heterocycle) Synonym
- Sanceler NS-G Synonym
- N-tert-Butylbenzothiazolesulfenamide Synonym
- Cure NS Synonym
- Santocure TBBS Synonym
- Perkacit TBBS Synonym
- Sulfenamide TBBS Synonym
- NSC 84176 Synonym
- Sulfenamide T Synonym
- NS-P Synonym
- Sanceler NS-F Synonym
- NS-F Synonym
- NS Synonym
- Vulkacit NZ/EG-C Synonym
- Luvomaxx TBBS Synonym
- Antioxidant NS Synonym
- Nocceler NS-P Synonym
- Santocure BBTS Synonym
- TBBS 80 Synonym
- Vanax NS Rodform Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.38 g/mol | CAS Common Chemistry |
| 238.38100000000003 g/mol | RDKit | |
| 238.381 g/mol | RDKit | |
| 240.26 g/mol | chempirical lib | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.29 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | N1=C(SNC(C)(C)C)SC=2C=CC=CC12 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=IUJLOAKJZQBENM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | N-(1,1-Dimethylethyl)-2-benzothiazolesulfenamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 24.92 Ų | RDKit |
| LogP | 3.6915000000000022 | RDKit |
| 3.6915 | RDKit | |
| Molar Refractivity | 68.36570000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 238.059840448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 238.38 g/mol; density = 1.290 g/mL. Edit any field — others recompute live.
