Back to Search
Molecule
Thiodisuccinic Acid
CAS: 4917-76-4 · C8H10O8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4917-76-4
- Molecular Formula
- C8H10O8S
- Molecular Mass
- 266.23 g/mol
Identifiers
CAS Registry Number
4917-76-4
SMILES
O=C(O)CC(SC(CC(=O)O)C(=O)O)C(=O)O
InChI Key
SASYRHXVHLPMQD-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O8S/c9-5(10)1-3(7(13)14)17-4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
Names and Synonyms
- Thiodisuccinic Acid Synonym
- Butanedioic acid, 2,2′-thiobis- Synonym
- Succinic acid, 2,2′-thiodi- Synonym
- 2,2′-Thiobis[butanedioic acid] Synonym
- Thiodisuccinic acid Synonym
- 2,2′-Thiobis(succinic acid) Synonym
- 2,2′-Thiodisuccinic acid Synonym
- 2-(1,2-Dicarboxyethylsulfanyl)butanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.23 g/mol | CAS Common Chemistry |
| 266.227 g/mol | RDKit | |
| 266.22 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC(SC(C(=O)O)CC(=O)O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O8S/c9-5(10)1-3(7(13)14)17-4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=SASYRHXVHLPMQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212-213 °C | CAS Common Chemistry |
| Name | Thiodisuccinic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 149.2 Ų | RDKit |
| LogP | -0.4245999999999995 | RDKit |
| -0.4246 | RDKit | |
| Molar Refractivity | 54.9442 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 266.00963828000005 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 = 266.23 g/mol. Edit any field — others recompute live.
