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Molecule
Thiodiglycolic Acid
CAS: 123-93-3 · C4H6O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123-93-3
- Molecular Formula
- C4H6O4S
- Molecular Mass
- 150.15 g/mol
Identifiers
CAS Registry Number
123-93-3
SMILES
O=C(O)CSCC(=O)O
InChI Key
UVZICZIVKIMRNE-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
Names and Synonyms
- Thiodiglycolic Acid Common Name
- Acetic acid, 2,2′-thiobis- Synonym
- Acetic acid, thiodi- Synonym
- Acetic acid, thiobis- Synonym
- 2,2′-Thiobis[acetic acid] Synonym
- Dimethylsulfide-α,α′-dicarboxylic acid Synonym
- Mercaptodiacetic acid Synonym
- Thiodiacetic acid Synonym
- Thiodiglycolic acid Synonym
- β,β′-Thiodiglycolic acid Synonym
- 2,2′-Thiodiglycolic acid Synonym
- (Carboxymethylthio)acetic acid Synonym
- Dicarboxymethyl sulfide Synonym
- 2,2′-Thiodiethanoic acid Synonym
- 2,2′-Thiodiacetic acid Synonym
- NSC 28743 Synonym
- NSC 40469 Synonym
- NSC 52326 Synonym
- 2-(Carboxymethylsulfanyl)acetic acid Synonym
- 2-[(Carboxymethyl)sulfanyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.15 g/mol | CAS Common Chemistry |
| 150.155 g/mol | RDKit | |
| 150.148 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CSCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=UVZICZIVKIMRNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | Thiodiglycolic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | -0.1111999999999998 | RDKit |
| -0.1112 | RDKit | |
| Molar Refractivity | 32.596599999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 149.998679672 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 = 150.15 g/mol. Edit any field — others recompute live.
