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Molecule
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
Identifiers
CAS Registry Number
111-17-1
SMILES
O=C(O)CCSCCC(=O)O
InChI Key
ODJQKYXPKWQWNK-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
Names and Synonyms
- Thiodipropionic Acid Synonym
- Propanoic acid, 3,3′-thiobis- Synonym
- Propionic acid, 3,3′-thiodi- Synonym
- 3,3′-Thiobis[propanoic acid] Synonym
- Diethyl sulfide 2,2′-dicarboxylic acid Synonym
- TDPA Synonym
- 4-Thiaheptanedioic acid Synonym
- Thiodihydracrylic acid Synonym
- β,β′-Thiodipropionic acid Synonym
- 3,3′-Thiodipropionic acid Synonym
- Tyox A Synonym
- Thiodipropionic acid Synonym
- 3,3′-Thiodipropanoic acid Synonym
- Bis(2-carboxyethyl) sulfide Synonym
- NSC 65523 Synonym
- NSC 8166 Synonym
- Antioxidant 39620 Synonym
- 3-[(2-Carboxyethyl)sulfanyl]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.21 g/mol | CAS Common Chemistry |
| 178.209 g/mol | RDKit | |
| 178.202 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 178.0299798 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 = 178.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O4S.
