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Molecule
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
Identifiers
CAS Registry Number
53723-88-9
SMILES
O=C(O)CSc1nnc(S)s1
InChI Key
UJBXVTJYSIDCIE-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2O2S3/c7-2(8)1-10-4-6-5-3(9)11-4/h1H2,(H,5,9)(H,7,8)
Names and Synonyms
- 2-[(4,5-Dihydro-5-Thioxo-1,3,4-Thiadiazol-2-Yl)Thio]Acetic Acid Synonym
- Acetic acid, 2-[(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]- Synonym
- Acetic acid, [(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]- Synonym
- Acetic acid, (5-mercapto-1,3,4-thiadiazol-2-ylthio)- Synonym
- 2-[(4,5-Dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]acetic acid Synonym
- [(5-Mercapto-1,3,4-thiadiazol-2-yl)thio]acetic acid Synonym
- 2-Carboxymethylthio-5-mercapto-1,3,4-thiadiazole Synonym
- 2-Carboxymethylmercapto-5-mercapto-1,3,4-thiadiazole Synonym
- NSC 12586 Synonym
- 2-Carboxythio-5-mercapto-1,3,4-thiadiazole Synonym
- (5-Mercapto-1,3,4-thiadiazole-2-ylthio)aceticacid Synonym
- 2-[(5-Sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid Synonym
- 2-[(2-Sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetic acid Synonym
- 2-[(5-Mercapto-1,3,4-thiadiazol-2-yl)thio]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.29 g/mol | CAS Common Chemistry |
| 208.28900000000002 g/mol | RDKit | |
| 208.289 g/mol | RDKit | |
| 210.161 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 207.943490368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 208.29 g/mol. Edit any field — others recompute live.
