chempirical

5-Benzylthio-1H-tetrazole

C8H8N4SCAS 21871-47-6192.24 g/mol

Open in Covalent MOL file
SNNNHN
Sulfide

Properties

Molecular formula
C8H8N4S
Molar mass
192.24 g/mol
Exact mass
192.0470 Da
Melting point
150–151 °C
logP
1.49Crippen estimate
Polar surface area
54.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3

Identifiers

CAS number
21871-47-6
SMILES
c1ccc(CSc2nn[nH]n2)cc1
InChIKey
GXGKKIPUFAHZIZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N4S/c1-2-4-7(5-3-1)6-13-8-9-11-12-10-8/h1-5H,6H2,(H,9,10,11,12)

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Names and synonyms

8 names
  • 2H-Tetrazole, 5-[(phenylmethyl)thio]-
  • 1H-Tetrazole, 5-(benzylthio)-
  • 1H-Tetrazole, 5-[(phenylmethyl)thio]-
  • Tetrazole, 5-(benzylthio)-
  • 5-[(Phenylmethyl)thio]-2H-tetrazole
  • 5-Benzylmercapto-1,2,3,4-tetrazole
  • NSC 282041
  • 5-Benzylmercaptotetrazole

Work with 5-Benzylthio-1H-tetrazole

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

Benzyl phenyl sulfide831-91-450 % similar 5-Ethylthio-1H-tetrazole89797-68-248 % similar 5-[(Phenylmethyl)thio]-1,3,4-thiadiazol-2-amine25660-71-341 % similar 5-Phenyltetrazole18039-42-441 % similar Dibenzyl disulfide150-60-740 % similar Dibenzyl sulfide538-74-940 % similar 5-Methylthio-1H-tetrazole29515-99-939 % similar 5-(Triphenylmethyl)-2H-tetrazole109652-10-038 % similar

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

Same formula

4-Methyl-5-(pyridin-4-yl)-4H-[1,2,4]triazole-3-thiol3652-32-2

Elsewhere

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