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2-[(4,5-Dihydro-5-Thioxo-1,3,4-Thiadiazol-2-Yl)Thio]Acetic Acid
CAS: 53723-88-9 | C4H4N2O2S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53723-88-9
Molecular Formula:
C4H4N2O2S3
Molecular Mass:
208.29 g/mol
Names and Synonyms:
2-[(4,5-Dihydro-5-Thioxo-1,3,4-Thiadiazol-2-Yl)Thio]Acetic Acid
Acetic acid, 2-[(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]-
Acetic acid, [(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]-
Acetic acid, (5-mercapto-1,3,4-thiadiazol-2-ylthio)-
2-[(4,5-Dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]acetic acid
[(5-Mercapto-1,3,4-thiadiazol-2-yl)thio]acetic acid
2-Carboxymethylthio-5-mercapto-1,3,4-thiadiazole
2-Carboxymethylmercapto-5-mercapto-1,3,4-thiadiazole
NSC 12586
2-Carboxythio-5-mercapto-1,3,4-thiadiazole
(5-Mercapto-1,3,4-thiadiazole-2-ylthio)aceticacid
2-[(5-Sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
2-[(2-Sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetic acid
2-[(5-Mercapto-1,3,4-thiadiazol-2-yl)thio]acetic acid
Identifiers:
SMILES:
O=C(O)CSc1nnc(S)s1
InChI:
InChI=1S/C4H4N2O2S3/c7-2(8)1-10-4-6-5-3(9)11-4/h1H2,(H,5,9)(H,7,8)
Key Properties
Melting Point
168-169 °C @ Solvent: Water
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 |
|---|
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 | 208.29 g/mol | CAS Common Chemistry |
| 208.28900000000002 g/mol | RDKit | |
| 207.943490368 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CSC1=NNC(=S)S1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O2S3/c7-2(8)1-10-4-6-5-3(9)11-4/h1H2,(H,5,9)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=UJBXVTJYSIDCIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-169 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-[(4,5-Dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.08 Ų | RDKit |
| LogP | 1.0035 | RDKit |
| Molar Refractivity | 45.52080000000001 | RDKit |
