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Dihydro-2,4,6-Tris(2-Methylpropyl)-4H-1,3,5-Dithiazine
CAS: 74595-94-1 | C15H31NS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74595-94-1
Molecular Formula:
C15H31NS2
Molecular Mass:
289.55 g/mol
Names and Synonyms:
Dihydro-2,4,6-Tris(2-Methylpropyl)-4H-1,3,5-Dithiazine
4H-1,3,5-Dithiazine, dihydro-2,4,6-tris(2-methylpropyl)-
Dihydro-2,4,6-tris(2-methylpropyl)-4H-1,3,5-dithiazine
2,4,6-Triisobutyl-5,6-dihydro-4H-1,3,5-dithiazine
Identifiers:
SMILES:
CC(C)CC1NC(CC(C)C)SC(CC(C)C)S1
InChI:
InChI=1S/C15H31NS2/c1-10(2)7-13-16-14(8-11(3)4)18-15(17-13)9-12(5)6/h10-16H,7-9H2,1-6H3
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 | 289.55 g/mol | CAS Common Chemistry |
| 289.554 g/mol | RDKit | |
| 289.18979199200004 g/mol | RDKit | |
| Canonical SMILES | S1C(SC(NC1CC(C)C)CC(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H31NS2/c1-10(2)7-13-16-14(8-11(3)4)18-15(17-13)9-12(5)6/h10-16H,7-9H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RQGPQWUKHADVPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dihydro-2,4,6-tris(2-methylpropyl)-4H-1,3,5-dithiazine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 5.172600000000005 | RDKit |
| Molar Refractivity | 88.04670000000006 | RDKit |
