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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
Names and Synonyms:
3,3′-Dithiodipropionic Acid
Propanoic acid, 3,3′-dithiobis-
Propionic acid, 3,3′-dithiodi-
Propionic acid, β,β′-dithiodi-
Propionic acid, β,β′-dithiobis-
3,3′-Dithiobis[propanoic acid]
3,3′-Dithiodipropionic acid
β,β′-Dithiodipropionic acid
2-Carboxyethyl disulfide
Bis(2-carboxyethyl)disulfide
3,3′-Dithiodipropanoic acid
3,3-Dithiobispropionic acid
NSC 677544
NSC 18841
DTDPA
Disulfide dipropanoic acid
3,3′-Bisthiodipropionic acid
3,3′-Disulfanediyldipropanoic acid
3-[(2-Carboxyethyl)disulfanyl]propanoic acid
Identifiers:
SMILES:
O=C(O)CCSSCCC(=O)O
InChI:
InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
Key Properties
Melting Point
156-157 °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 | 210.28 g/mol | CAS Common Chemistry |
| 210.27599999999998 g/mol | RDKit | |
| 210.0020508 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 49.42160000000002 | RDKit |
