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Molecule
1,1′-(1,2-Ethanediyl) Bis(3-Mercaptopropanoate)
CAS: 22504-50-3 · C8H14O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22504-50-3
- Molecular Formula
- C8H14O4S2
- Molecular Mass
- 238.33 g/mol
Identifiers
CAS Registry Number
22504-50-3
SMILES
O=C(CCS)OCCOC(=O)CCS
InChI Key
HAQZWTGSNCDKTK-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O4S2/c9-7(1-5-13)11-3-4-12-8(10)2-6-14/h13-14H,1-6H2
Names and Synonyms
- 1,1′-(1,2-Ethanediyl) Bis(3-Mercaptopropanoate) Systematic Name
- Propanoic acid, 3-mercapto-, 1,1′-(1,2-ethanediyl) ester Synonym
- Propionic acid, 3-mercapto-, ethylene ester Synonym
- Propanoic acid, 3-mercapto-, 1,2-ethanediyl ester Synonym
- Ethylene glycol, bis(3-mercaptopropionate) Synonym
- 1,1′-(1,2-Ethanediyl) bis(3-mercaptopropanoate) Synonym
- Ethylene glycol bis(β-mercaptopropionate) Synonym
- Ethylene 3-mercaptopropionate Synonym
- Ethylenebis(3-mercaptopropionate) Synonym
- E 23 (crosslinking agent) Synonym
- Ethylene glycol di(β-mercaptopropionate) Synonym
- Ethylenebis(β-mercaptopropionate) Synonym
- E 23 Synonym
- Ethylene glycol di(3-mercaptopropionate) Synonym
- 1,2-Ethylene glycol bis(3-mercaptopropionate) Synonym
- Thiocure GDMP Synonym
- GDMP Synonym
- Glycol dimercaptopropionate Synonym
- Ethane-1,2-diyl bis(3-sulfanylpropanoate) Synonym
- Ethylene glycol bis(mercaptopropionate) Synonym
- Glycol di-3-mercaptopropionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.33 g/mol | CAS Common Chemistry |
| 238.32999999999996 g/mol | RDKit | |
| 238.316 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCOC(=O)CCS)CCS | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O4S2/c9-7(1-5-13)11-3-4-12-8(10)2-6-14/h13-14H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HAQZWTGSNCDKTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148 °C | CAS Common Chemistry |
| Name | 1,1′-(1,2-Ethanediyl) bis(3-mercaptopropanoate) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 0.7125999999999999 | RDKit |
| 0.7126 | RDKit | |
| Molar Refractivity | 58.85800000000003 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...
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 = 238.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O4S2.
