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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 Weight:
150.155 g/mol
Names and Synonyms:
Thiodiglycolic Acid
2-[(Carboxymethyl)sulfanyl]acetic acid
2-(Carboxymethylsulfanyl)acetic acid
NSC 52326
NSC 40469
NSC 28743
2,2′-Thiodiacetic acid
2,2′-Thiodiethanoic acid
Dicarboxymethyl sulfide
(Carboxymethylthio)acetic acid
2,2′-Thiodiglycolic acid
β,β′-Thiodiglycolic acid
Thiodiglycolic acid
Thiodiacetic acid
Mercaptodiacetic acid
Dimethylsulfide-α,α′-dicarboxylic acid
2,2′-Thiobis[acetic acid]
Acetic acid, thiobis-
Acetic acid, thiodi-
Acetic acid, 2,2′-thiobis-
Identifiers:
SMILES:
O=C(O)CSCC(=O)O
InChI:
InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 150.15 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CSCC(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=UVZICZIVKIMRNE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 129 °C None | Legacy Database |
| cas-name | Thiodiglycolic acid None | Legacy Database |
| LogP | -0.1111999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.155 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.998679672 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 74.6 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.596599999999995 | RDKit |
