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Molecule
4,4′-Dithiodibutyric Acid
CAS: 2906-60-7 · C8H14O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2906-60-7
- Molecular Formula
- C8H14O4S2
- Molecular Mass
- 238.33 g/mol
Identifiers
CAS Registry Number
2906-60-7
SMILES
O=C(O)CCCSSCCCC(=O)O
InChI Key
YYSCJLLOWOUSHH-UHFFFAOYSA-N
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)
Names and Synonyms
- 4,4′-Dithiodibutyric Acid Systematic Name
- Butanoic acid, 4,4′-dithiobis- Synonym
- Butyric acid, 4,4′-dithiodi- Synonym
- 4,4′-Dithiobis[butanoic acid] Synonym
- γ,γ′-Dithiodibutyric acid Synonym
- 4,4′-Dithiodibutyric acid Synonym
- 3-Carboxypropyl disulfide Synonym
- 4,4′-Dithiodibutanoic acid Synonym
- Bis(3-carboxypropyl) disulfide Synonym
- 4,4-Disulfanylbutyric acid Synonym
- 4,4′-(Disulfanediyl)dibutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.33 g/mol | CAS Common Chemistry |
| 238.32999999999998 g/mol | RDKit | |
| 238.316 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 238.033350928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 238.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O4S2.
