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1,3-Dibromo-5-Octyl-4H-Thieno[3,4-C]Pyrrole-4,6(5H)-Dione
CAS: 566939-58-0 | C14H17Br2NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
566939-58-0
Molecular Formula:
C14H17Br2NO2S
Molecular Mass:
423.17 g/mol
Names and Synonyms:
1,3-Dibromo-5-Octyl-4H-Thieno[3,4-C]Pyrrole-4,6(5H)-Dione
4H-Thieno[3,4-c]pyrrole-4,6(5H)-dione, 1,3-dibromo-5-octyl-
1,3-Dibromo-5-octyl-4H-thieno[3,4-c]pyrrole-4,6(5H)-dione
1,3-Dibromo-5-octyl-4H-thieno[3,4-c]pyrrole-4,6-(5H)-dione
1,3-Dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione
Thieno[3,4-c]pyrole-4,6-dione
Identifiers:
SMILES:
CCCCCCCCN1C(=O)c2c(Br)sc(Br)c2C1=O
InChI:
InChI=1S/C14H17Br2NO2S/c1-2-3-4-5-6-7-8-17-13(18)9-10(14(17)19)12(16)20-11(9)15/h2-8H2,1H3
Key Properties
Melting Point
104-105 °C @ Solvent: Ethanol, Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 423.17 g/mol | CAS Common Chemistry |
| 423.17000000000013 g/mol | RDKit | |
| 420.93467398399997 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(Br)SC(Br)=C2C(=O)N1CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H17Br2NO2S/c1-2-3-4-5-6-7-8-17-13(18)9-10(14(17)19)12(16)20-11(9)15/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GSGMEQUXTCYOAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-105 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | 1,3-Dibromo-5-octyl-4H-thieno[3,4-c]pyrrole-4,6(5H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 5.229600000000004 | RDKit |
| Molar Refractivity | 88.46200000000005 | RDKit |
