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Molecule
Dithiodiglycolic Acid
CAS: 505-73-7 · C4H6O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 505-73-7
- Molecular Formula
- C4H6O4S2
- Molecular Mass
- 182.22 g/mol
Identifiers
CAS Registry Number
505-73-7
SMILES
O=C(O)CSSCC(=O)O
InChI Key
DLLMHEDYJQACRM-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
Names and Synonyms
- Dithiodiglycolic Acid Synonym
- Acetic acid, 2,2′-dithiobis- Synonym
- Acetic acid, dithiodi- Synonym
- 2,2′-Dithiobis[acetic acid] Synonym
- Dithiodiglycolic acid Synonym
- Bis(mercaptoacetic acid) Synonym
- Dithiodiacetic acid Synonym
- Dithioglycolic acid Synonym
- 2,2′-Dithiodiacetic acid Synonym
- Thioglycolate disulfide Synonym
- 2,2′-Dithiodiethanoic acid Synonym
- Mercaptoacetic acid disulfide Synonym
- NSC 54088 Synonym
- Bis(carboxymethyl) disulfide Synonym
- 2,2′-Dithiobis(acetic acid) Synonym
- 4-Dithiodiglycolic acid Synonym
- 2,2′-Disulfanediyldiacetic acid Synonym
- 2-[(Carboxymethyl)disulfanyl]acetic acid Synonym
- 2-(Carboxymethyldisulfanyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.22 g/mol | CAS Common Chemistry |
| 182.22199999999998 g/mol | RDKit | |
| 182.222 g/mol | RDKit | |
| 182.208 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 181.970750672 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
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MW = 182.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O4S2.
