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Thiodipropionic Acid
CAS: 111-17-1 | C6H10O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-17-1
Molecular Formula:
C6H10O4S
Molecular Mass:
178.21 g/mol
Names and Synonyms:
Thiodipropionic Acid
Propanoic acid, 3,3′-thiobis-
Propionic acid, 3,3′-thiodi-
3,3′-Thiobis[propanoic acid]
Diethyl sulfide 2,2′-dicarboxylic acid
TDPA
4-Thiaheptanedioic acid
Thiodihydracrylic acid
β,β′-Thiodipropionic acid
3,3′-Thiodipropionic acid
Tyox A
Thiodipropionic acid
3,3′-Thiodipropanoic acid
Bis(2-carboxyethyl) sulfide
NSC 65523
NSC 8166
Antioxidant 39620
3-[(2-Carboxyethyl)sulfanyl]propanoic acid
Identifiers:
SMILES:
O=C(O)CCSCCC(=O)O
InChI:
InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
Key Properties
Melting Point
134 °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 | 178.21 g/mol | CAS Common Chemistry |
| 178.209 g/mol | RDKit | |
| 178.0299798 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCSCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ODJQKYXPKWQWNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134 °C | CAS Common Chemistry |
| Name | Thiodipropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.669 | RDKit |
| Molar Refractivity | 41.83060000000002 | RDKit |
