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Molecule
3,3′-Dithiobis[Propanoic Acid] 1,1′-Dihydrazide
CAS: 50906-77-9 · C6H14N4O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50906-77-9
- Molecular Formula
- C6H14N4O2S2
- Molecular Mass
- 238.34 g/mol
Identifiers
CAS Registry Number
50906-77-9
SMILES
NN=C(O)CCSSCCC(O)=NN
InChI Key
GYQOUZKNOIHPOP-UHFFFAOYSA-N
InChI
InChI=1S/C6H14N4O2S2/c7-9-5(11)1-3-13-14-4-2-6(12)10-8/h1-4,7-8H2,(H,9,11)(H,10,12)
Names and Synonyms
- 3,3′-Dithiobis[Propanoic Acid] 1,1′-Dihydrazide Synonym
- Propanoic acid, 3,3′-dithiobis-, 1,1′-dihydrazide Synonym
- Propanoic acid, 3,3′-dithiobis-, dihydrazide Synonym
- 3,3′-Dithiobis[propanoic acid] 1,1′-dihydrazide Synonym
- Dithiodipropionic acid dihydrazide Synonym
- 3,3′-Dithiobis(propanoic dihydrazide) Synonym
- 3,3′-Dithiobis(propionic hydrazide) Synonym
- 3,3′-Dithiodipropionic acid dihydrazide Synonym
- Dithiopropionate dihydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.34 g/mol | CAS Common Chemistry |
| 238.338 g/mol | RDKit | |
| 238.324 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NN)CCSSCCC(=O)NN | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N4O2S2/c7-9-5(11)1-3-13-14-4-2-6(12)10-8/h1-4,7-8H2,(H,9,11)(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GYQOUZKNOIHPOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3,3′-Dithiobis[propanoic acid] 1,1′-dihydrazide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 117.22 Ų | RDKit |
| LogP | 0.8083999999999998 | RDKit |
| 0.8084 | RDKit | |
| Molar Refractivity | 62.6524 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 238.055817688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 238.34 g/mol. Edit any field — others recompute live.
