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Molecule
3,3′-Dithiodipropionic Acid
CAS: 1119-62-6 · C6H10O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1119-62-6
- Molecular Formula
- C6H10O4S2
- Molecular Mass
- 210.28 g/mol
Identifiers
CAS Registry Number
1119-62-6
SMILES
O=C(O)CCSSCCC(=O)O
InChI Key
YCLSOMLVSHPPFV-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
Names and Synonyms
- 3,3′-Dithiodipropionic Acid Systematic Name
- Propanoic acid, 3,3′-dithiobis- Synonym
- Propionic acid, 3,3′-dithiodi- Synonym
- Propionic acid, β,β′-dithiodi- Synonym
- Propionic acid, β,β′-dithiobis- Synonym
- 3,3′-Dithiobis[propanoic acid] Synonym
- 3,3′-Dithiodipropionic acid Synonym
- β,β′-Dithiodipropionic acid Synonym
- 2-Carboxyethyl disulfide Synonym
- Bis(2-carboxyethyl)disulfide Synonym
- 3,3′-Dithiodipropanoic acid Synonym
- 3,3-Dithiobispropionic acid Synonym
- NSC 677544 Synonym
- NSC 18841 Synonym
- DTDPA Synonym
- Disulfide dipropanoic acid Synonym
- 3,3′-Bisthiodipropionic acid Synonym
- 3,3′-Disulfanediyldipropanoic acid Synonym
- 3-[(2-Carboxyethyl)disulfanyl]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.28 g/mol | CAS Common Chemistry |
| 210.27599999999998 g/mol | RDKit | |
| 210.276 g/mol | RDKit | |
| 210.262 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCSSCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=YCLSOMLVSHPPFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C | CAS Common Chemistry |
| Name | 3,3′-Dithiodipropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.3172000000000001 | RDKit |
| 1.3172 | RDKit | |
| Molar Refractivity | 49.42160000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 210.0020508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 210.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O4S2.
