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4,4′-Dithiodibutyric Acid
CAS: 2906-60-7 | C8H14O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2906-60-7
Molecular Formula:
C8H14O4S2
Molecular Mass:
238.33 g/mol
Names and Synonyms:
4,4′-Dithiodibutyric Acid
Butanoic acid, 4,4′-dithiobis-
Butyric acid, 4,4′-dithiodi-
4,4′-Dithiobis[butanoic acid]
γ,γ′-Dithiodibutyric acid
4,4′-Dithiodibutyric acid
3-Carboxypropyl disulfide
4,4′-Dithiodibutanoic acid
Bis(3-carboxypropyl) disulfide
4,4-Disulfanylbutyric acid
4,4′-(Disulfanediyl)dibutanoic acid
Identifiers:
SMILES:
O=C(O)CCCSSCCCC(=O)O
InChI:
InChI=1S/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)
Key Properties
Melting Point
109-110 °C @ Solvent: Water
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 | 238.33 g/mol | CAS Common Chemistry |
| 238.32999999999998 g/mol | RDKit | |
| 238.033350928 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCSSCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YYSCJLLOWOUSHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4,4′-Dithiodibutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.0974 | RDKit |
| Molar Refractivity | 58.65560000000002 | RDKit |
