((4,5-Dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio)acetic acid

C4H4N2O2S3CAS 53723-88-9208.27 g/mol

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OOHSNNHSS
Carboxylic acidSulfide

Properties

Molecular formula
C4H4N2O2S3
Molar mass
208.27 g/mol
Exact mass
207.9435 Da
Melting point
168–169 °C
logP
1.38Crippen estimate
Polar surface area
66.0 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
53723-88-9
SMILES
C(C(=O)O)SC1=NNC(=S)S1
InChIKey
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)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 5.90 (br s, 1H), 3.41 (s, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 201.0, 177.0, 165.0, 26.8.
[M + H]+
[M + H]+ Calcd for C4H5N2O2S3 208.9508
[M + Na]+
[M + Na]+ Calcd for C4H4N2NaO2S3 230.9327
[M − H]−
[M − H]− Calcd for C4H3N2O2S3 206.9362
Elemental analysis
Anal. Calcd for C4H4N2O2S3: C, 23.07; H, 1.94; N, 13.45; S, 46.18.

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Names and synonyms

13 names · show all
  • 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)-
  • [(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

Work with ((4,5-Dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio)acetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Methylthio-1,3,4-thiadiazole-2-thiol6264-40-045 % similar 2-(2-Benzothiazolylthio)acetic acid6295-57-444 % similar 2-(2-Pyrimidinylthio)acetic acid88768-45-039 % similar (4-Pyridylthio)acetic acid10351-19-638 % similar 2-Mercapto-4-methyl-5-thiazoleacetic acid34272-64-538 % similar (Phenylthio)acetic acid103-04-838 % similar 2-Acetylamino-5-mercapto-1,3,4-thiadiazole32873-56-636 % similar 2-((4,6-Dimethyl-2-pyrimidinyl)thio)acetic acid55749-30-936 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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