chempirical

6-Nitro-2(3H)-benzothiazolethione

C7H4N2O2S2CAS 4845-58-3212.24 g/mol

Open in Covalent MOL file
ON+O−NSHS
NitroThiol

Properties

Molecular formula
C7H4N2O2S2
Molar mass
212.24 g/mol
Exact mass
211.9714 Da
Melting point
226 °C
logP
2.49Crippen estimate
Polar surface area
56.0 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
1

Identifiers

CAS number
4845-58-3
SMILES
O=[N+]([O-])c1ccc2nc(S)sc2c1
InChIKey
QPOZGXKWWKLJDK-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O2S2/c10-9(11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12)

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

Names and synonyms

11 names
  • 2(3H)-Benzothiazolethione, 6-nitro-
  • 2-Benzothiazolinethione, 6-nitro-
  • 2-Benzothiazolethiol, 6-nitro-
  • Benzothiazole, 2-mercapto-6-nitro-
  • 2-Mercapto-6-nitrobenzothiazole
  • 6-Nitro-2-mercaptobenzothiazole
  • 6-Nitrobenzothiazole-2-thiol
  • 6-Nitro-2-benzothiazolinethione
  • NSC 2630
  • SKA 6
  • 6-Nitro-2-mercaptobenzo[d]thiazole

Work with 6-Nitro-2(3H)-benzothiazolethione

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

2-Chloro-6-nitrobenzothiazole2407-11-665 % similar 6-Nitrobenzothiazole2942-06-554 % similar 2-Mercapto-5-nitrobenzimidazole6325-91-350 % similar 6-Amino-2-mercaptobenzothiazole7442-07-150 % similar 2-Methyl-6-nitroquinoline613-30-948 % similar Mercaptobenzothiazole149-30-445 % similar 2-Amino-6-nitrobenzothiazole6285-57-044 % similar 6-Ethoxy-2-mercaptobenzothiazole120-53-643 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook