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Dithiodiglycolic Acid
CAS: 505-73-7 | C4H6O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
505-73-7
Molecular Formula:
C4H6O4S2
Molecular Mass:
182.22 g/mol
Names and Synonyms:
Dithiodiglycolic Acid
Acetic acid, 2,2′-dithiobis-
Acetic acid, dithiodi-
2,2′-Dithiobis[acetic acid]
Dithiodiglycolic acid
Bis(mercaptoacetic acid)
Dithiodiacetic acid
Dithioglycolic acid
2,2′-Dithiodiacetic acid
Thioglycolate disulfide
2,2′-Dithiodiethanoic acid
Mercaptoacetic acid disulfide
NSC 54088
Bis(carboxymethyl) disulfide
2,2′-Dithiobis(acetic acid)
4-Dithiodiglycolic acid
2,2′-Disulfanediyldiacetic acid
2-[(Carboxymethyl)disulfanyl]acetic acid
2-(Carboxymethyldisulfanyl)acetic acid
Identifiers:
SMILES:
O=C(O)CSSCC(=O)O
InChI:
InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
Key Properties
Melting Point
109 °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 | 182.22 g/mol | CAS Common Chemistry |
| 182.22199999999998 g/mol | RDKit | |
| 181.970750672 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CSSCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=DLLMHEDYJQACRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109 °C | CAS Common Chemistry |
| Name | Dithiodiglycolic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.537 | RDKit |
| Molar Refractivity | 40.18760000000001 | RDKit |
