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Molecule
2,5-Diiodothiophene
CAS: 625-88-7 · C4H2I2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 625-88-7
- Molecular Formula
- C4H2I2S
- Molecular Mass
- 335.94 g/mol
Identifiers
CAS Registry Number
625-88-7
SMILES
Ic1ccc(I)s1
InChI Key
PNYWRAHWEIOAGK-UHFFFAOYSA-N
InChI
InChI=1S/C4H2I2S/c5-3-1-2-4(6)7-3/h1-2H
Names and Synonyms
- 2,5-Diiodothiophene Synonym
- Thiophene, 2,5-diiodo- Synonym
- 2,5-Diiodothiophene Synonym
- NSC 80411 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.94 g/mol | CAS Common Chemistry |
| 335.935 g/mol | RDKit | |
| 335.928 g/mol | chempirical lib | |
| Canonical SMILES | IC=1SC(I)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H2I2S/c5-3-1-2-4(6)7-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=PNYWRAHWEIOAGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41.5 °C | CAS Common Chemistry |
| Name | 2,5-Diiodothiophene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.9573 | RDKit |
| Molar Refractivity | 49.75300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 335.796667064 g/mol | RDKit |
| Boiling Point | 67-70 °C @ 0.05 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
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MW = 335.94 g/mol. Edit any field — others recompute live.
