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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
Names and Synonyms:
Thiodisuccinic Acid
Butanedioic acid, 2,2′-thiobis-
Succinic acid, 2,2′-thiodi-
2,2′-Thiobis[butanedioic acid]
Thiodisuccinic acid
2,2′-Thiobis(succinic acid)
2,2′-Thiodisuccinic acid
2-(1,2-Dicarboxyethylsulfanyl)butanedioic acid
Identifiers:
SMILES:
O=C(O)CC(SC(CC(=O)O)C(=O)O)C(=O)O
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)
Key Properties
Melting Point
212-213 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.23 g/mol | CAS Common Chemistry |
| 266.227 g/mol | RDKit | |
| 266.00963828000005 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 54.9442 | RDKit |
