2,5-Dihydro-5-thioxo-1H-tetrazole-1-methanesulfonic acid

C₂H₄N₄O₃S₂CAS 67146-22-9196.20 g/mol

Open in Covalent MOL file

Sulfonic acid Thiol

Properties

Molecular formula: C₂H₄N₄O₃S₂
Molar mass: 196.20 g/mol
Exact mass: 195.9725 Da
logP: -1.19Crippen estimate
Polar surface area: 98.0 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

67146-22-9

SMILES

O=S(=O)(O)Cn1nnnc1S

InChIKey

NLDLXEAUMGUSPX-UHFFFAOYSA-N

InChI

InChI=1S/C2H4N4O3S2/c7-11(8,9)1-6-2(10)3-4-5-6/h1H2,(H,3,5,10)(H,7,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

1H-Tetrazole-1-methanesulfonic acid, 2,5-dihydro-5-thioxo-
5-Mercapto-1-tetrazolemethanesulfonic acid
1-Sulfomethyl-5-mercapto-1,2,3,4-tetrazole
(5-Sulfanyl-1H-1,2,3,4-tetrazol-1-yl)methanesulfonic acid

Work with 2,5-Dihydro-5-thioxo-1H-tetrazole-1-methanesulfonic 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

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.

1H-Tetrazole-1-methanesulfonic acid, 2,5-dihydro-5-thioxo-, sodium salt (1:2)66242-82-8Salt

Similar compounds

2-(5-Mercaptotetrazole-1-yl)ethanol56610-81-249 % similar 2,5-Dihydro-5-thioxo-1H-tetrazole-1-acetic acid57658-36-347 % similar 1-Ethyl-1,2-dihydro-5H-tetrazole-5-thione15217-53-547 % similar 1-(2-(Dimethylamino)ethyl)-1,2-dihydro-5H-tetrazole-5-thione61607-68-941 % similar 5-Mercapto-1-methyltetrazole13183-79-434 % similar 1,2-Dihydro-1-(4-hydroxyphenyl)-5H-tetrazole-5-thione52431-78-431 % similar 1-Phenyl-5-mercaptotetrazole86-93-130 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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