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Molecule
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
Identifiers
CAS Registry Number
74595-94-1
SMILES
CC(C)CC1NC(CC(C)C)SC(CC(C)C)S1
InChI Key
RQGPQWUKHADVPF-UHFFFAOYSA-N
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
Names and Synonyms
- Dihydro-2,4,6-Tris(2-Methylpropyl)-4H-1,3,5-Dithiazine Systematic Name
- 4H-1,3,5-Dithiazine, dihydro-2,4,6-tris(2-methylpropyl)- Synonym
- Dihydro-2,4,6-tris(2-methylpropyl)-4H-1,3,5-dithiazine Synonym
- 2,4,6-Triisobutyl-5,6-dihydro-4H-1,3,5-dithiazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.55 g/mol | CAS Common Chemistry |
| 289.554 g/mol | RDKit | |
| 289.54 g/mol | chempirical lib | |
| 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 |
| 5.1726 | RDKit | |
| Molar Refractivity | 88.04670000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 289.18979199200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 289.55 g/mol. Edit any field — others recompute live.
