chempirical

1H-Tetrazole-1-methanesulfonic acid, 2,5-dihydro-5-thioxo-, sodium salt (1:2)

C2H4N4Na2O3S2CAS 66242-82-8242.18 g/mol

Open in Covalent MOL file
Salt ratio not recorded. The source lists this compound as the parent acid and the metal without saying how many of each, so the formula and molar mass are for one of each. Check the formula on the supplier's label before you weigh it.
OSOHONNNNHSNaNa
Sulfonic acidThiol

Properties

Molecular formula
C2H4N4Na2O3S2
Molar mass
242.18 g/mol
Exact mass
241.9520 Da
logP
-1.95Crippen estimate
Polar surface area
98.0 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
2

Hazards

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

Identifiers

CAS number
66242-82-8
SMILES
O=S(=O)(O)Cn1nnnc1S.[Na].[Na]
InChIKey
GGJFGMZDNGDNSH-UHFFFAOYSA-N
InChI
InChI=1S/C2H4N4O3S2.2Na/c7-11(8,9)1-6-2(10)3-4-5-6;;/h1H2,(H,3,5,10)(H,7,8,9);;

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Names and synonyms

1 names
  • 1H-Tetrazole-1-methanesulfonic acid, 2,5-dihydro-5-thioxo-, disodium salt

Work with 1H-Tetrazole-1-methanesulfonic acid, 2,5-dihydro-5-thioxo-, sodium salt (1:2)

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2,5-Dihydro-5-thioxo-1H-tetrazole-1-methanesulfonic acid67146-22-9Free acid

Similar compounds

1,2-Dihydro-1-(2-hydroxyethyl)-5H-tetrazole-5-thione56610-81-245 % similar 2,5-Dihydro-5-thioxo-1H-tetrazole-1-acetic acid57658-36-344 % similar 1-Ethyl-1,2-dihydro-5H-tetrazole-5-thione15217-53-543 % similar 1-[2-(Dimethylamino)ethyl]-1,2-dihydro-5H-tetrazole-5-thione61607-68-938 % similar 5-Mercapto-1-methyltetrazole13183-79-432 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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