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Molecule
4,6-Dichloro-5-Nitro-2-(Propylthio)Pyrimidine
CAS: 145783-14-8 · C7H7Cl2N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 145783-14-8
- Molecular Formula
- C7H7Cl2N3O2S
- Molecular Mass
- 268.13 g/mol
Identifiers
CAS Registry Number
145783-14-8
SMILES
CCCSc1nc(Cl)c([N+](=O)[O-])c(Cl)n1
InChI Key
DDEDQHVHVPJFAC-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Cl2N3O2S/c1-2-3-15-7-10-5(8)4(12(13)14)6(9)11-7/h2-3H2,1H3
Names and Synonyms
- 4,6-Dichloro-5-Nitro-2-(Propylthio)Pyrimidine Synonym
- Pyrimidine, 4,6-dichloro-5-nitro-2-(propylthio)- Synonym
- 4,6-Dichloro-5-nitro-2-(propylthio)pyrimidine Synonym
- 4,6-Dichloro-5-nitro-2-propylthiopyrimidine Synonym
- 4,6-Dichloro-5-nitro-2-propylsulfanylpyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.13 g/mol | CAS Common Chemistry |
| 268.12499999999994 g/mol | RDKit | |
| 268.125 g/mol | RDKit | |
| 270.005 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=C(Cl)N=C(N=C1Cl)SCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Cl2N3O2S/c1-2-3-15-7-10-5(8)4(12(13)14)6(9)11-7/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DDEDQHVHVPJFAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,6-Dichloro-5-nitro-2-(propylthio)pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.92 Ų | RDKit |
| 62.69 Ų | chempirical lib | |
| LogP | 3.1937000000000015 | RDKit |
| 3.1937 | RDKit | |
| Molar Refractivity | 59.72140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 266.963602824 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
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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 = 268.13 g/mol. Edit any field — others recompute live.
