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Molecule
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
Identifiers
CAS Registry Number
566939-58-0
SMILES
CCCCCCCCN1C(=O)c2c(Br)sc(Br)c2C1=O
InChI Key
GSGMEQUXTCYOAU-UHFFFAOYSA-N
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
Names and Synonyms
- 1,3-Dibromo-5-Octyl-4H-Thieno[3,4-C]Pyrrole-4,6(5H)-Dione Synonym
- 4H-Thieno[3,4-c]pyrrole-4,6(5H)-dione, 1,3-dibromo-5-octyl- Synonym
- 1,3-Dibromo-5-octyl-4H-thieno[3,4-c]pyrrole-4,6(5H)-dione Synonym
- 1,3-Dibromo-5-octyl-4H-thieno[3,4-c]pyrrole-4,6-(5H)-dione Synonym
- 1,3-Dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione Synonym
- Thieno[3,4-c]pyrole-4,6-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 423.17 g/mol | CAS Common Chemistry |
| 423.17000000000013 g/mol | RDKit | |
| 425.056 g/mol | chempirical lib | |
| 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 |
| 37.15 Ų | chempirical lib | |
| LogP | 5.229600000000004 | RDKit |
| 5.2296 | RDKit | |
| Molar Refractivity | 88.46200000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| Exact Mass | 420.93467398399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 423.17 g/mol. Edit any field — others recompute live.
