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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
Names and Synonyms:
2,2′-[Carbonothioylbis(Thio)]Bis[Acetic Acid]
Acetic acid, 2,2′-[carbonothioylbis(thio)]bis-
Carbonic acid, trithio-, diester with mercaptoacetic acid
Carbonic acid, trithio-, bis(carboxymethyl) ester
2,2′-[Carbonothioylbis(thio)]bis[acetic acid]
Trithiocarbodiglycolic acid
Bis(carboxymethyl) trithiocarbonate
Thiocarbonyldithioglycolic acid
Di(carboxymethyl) trithiocarbonate
NSC 30797
2-(Carboxymethylsulfanylcarbothioylsulfanyl)acetic acid
2-([[(Carboxymethyl)sulfanyl]methanethioyl]sulfanyl)acetic acid
Identifiers:
SMILES:
O=C(O)CSC(=S)SCC(=O)O
InChI:
InChI=1S/C5H6O4S3/c6-3(7)1-11-5(10)12-2-4(8)9/h1-2H2,(H,6,7)(H,8,9)
Key Properties
Melting Point
172-173 °C
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 |
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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 | 226.30 g/mol | CAS Common Chemistry |
| 226.29999999999998 g/mol | RDKit | |
| 225.942821672 g/mol | RDKit | |
| 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 | RDKit |
