Back to Search
Molecule
2,2′-Thiobis[1H-Isoindole-1,3(2H)-Dione]
CAS: 7764-29-6 · C16H8N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7764-29-6
- Molecular Formula
- C16H8N2O4S
- Molecular Mass
- 324.32 g/mol
Identifiers
CAS Registry Number
7764-29-6
SMILES
O=C1c2ccccc2C(=O)N1SN1C(=O)c2ccccc2C1=O
InChI Key
QYIWBOWEQBEAGP-UHFFFAOYSA-N
InChI
InChI=1S/C16H8N2O4S/c19-13-9-5-1-2-6-10(9)14(20)17(13)23-18-15(21)11-7-3-4-8-12(11)16(18)22/h1-8H
Names and Synonyms
- 2,2′-Thiobis[1H-Isoindole-1,3(2H)-Dione] Synonym
- 1H-Isoindole-1,3(2H)-dione, 2,2′-thiobis- Synonym
- Phthalimide, N,N′-thiodi- Synonym
- 2,2′-Thiobis[1H-isoindole-1,3(2H)-dione] Synonym
- N,N′-Thiobisphthalimide Synonym
- N,N′-Thiodiphthalimide Synonym
- NSC 75099 Synonym
- 2,2′-Thiobis(isoindoline-1,3-dione) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.32 g/mol | CAS Common Chemistry |
| 324.31700000000006 g/mol | RDKit | |
| 324.317 g/mol | RDKit | |
| 324.31 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1SN3C(=O)C=4C=CC=CC4C3=O | CAS Common Chemistry |
| InChI | InChI=1S/C16H8N2O4S/c19-13-9-5-1-2-6-10(9)14(20)17(13)23-18-15(21)11-7-3-4-8-12(11)16(18)22/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=QYIWBOWEQBEAGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190 °C (decomp) | CAS Common Chemistry |
| Name | 2,2′-Thiobis[1H-isoindole-1,3(2H)-dione] | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.76 Ų | RDKit |
| LogP | 2.1420000000000003 | RDKit |
| 2.142 | RDKit | |
| Molar Refractivity | 81.47500000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 324.020477736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
External Resources
Convert
Quick conversion
MW = 324.32 g/mol. Edit any field — others recompute live.
