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Molecule
2,2′-[Carbonothioylbis(Thio)]Bis[Acetic Acid]
CAS: 6326-83-6 · C5H6O4S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6326-83-6
- Molecular Formula
- C5H6O4S3
- Molecular Mass
- 226.30 g/mol
Identifiers
CAS Registry Number
6326-83-6
SMILES
O=C(O)CSC(=S)SCC(=O)O
InChI Key
GQECANUIPBFPLA-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O4S3/c6-3(7)1-11-5(10)12-2-4(8)9/h1-2H2,(H,6,7)(H,8,9)
Names and Synonyms
- 2,2′-[Carbonothioylbis(Thio)]Bis[Acetic Acid] Systematic Name
- Acetic acid, 2,2′-[carbonothioylbis(thio)]bis- Synonym
- Carbonic acid, trithio-, diester with mercaptoacetic acid Synonym
- Carbonic acid, trithio-, bis(carboxymethyl) ester Synonym
- 2,2′-[Carbonothioylbis(thio)]bis[acetic acid] Synonym
- Trithiocarbodiglycolic acid Synonym
- Bis(carboxymethyl) trithiocarbonate Synonym
- Thiocarbonyldithioglycolic acid Synonym
- Di(carboxymethyl) trithiocarbonate Synonym
- NSC 30797 Synonym
- 2-(Carboxymethylsulfanylcarbothioylsulfanyl)acetic acid Synonym
- 2-([[(Carboxymethyl)sulfanyl]methanethioyl]sulfanyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.30 g/mol | CAS Common Chemistry |
| 226.29999999999998 g/mol | RDKit | |
| 226.3 g/mol | RDKit | |
| 226.279 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CSC(=S)SCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O4S3/c6-3(7)1-11-5(10)12-2-4(8)9/h1-2H2,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=GQECANUIPBFPLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172-173 °C | CAS Common Chemistry |
| Name | 2,2′-[Carbonothioylbis(thio)]bis[acetic acid] | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.9069 | RDKit |
| Molar Refractivity | 52.78560000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 225.942821672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 226.30 g/mol. Edit any field — others recompute live.
