chempirical

5-Bromo-2-mercaptobenzothiazole

C7H4BrNS2CAS 71216-20-1246.14 g/mol

Open in Covalent MOL file
BrNHSS
Aryl halide

Properties

Molecular formula
C7H4BrNS2
Molar mass
246.14 g/mol
Exact mass
244.8969 Da
logP
3.72Crippen estimate
Polar surface area
15.8 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
0

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
71216-20-1
SMILES
C1=CC2=C(C=C1Br)NC(=S)S2
InChIKey
OKHQGCOLOHTELL-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)

Weigh it out

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

Work with 5-Bromo-2-mercaptobenzothiazole

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-Bromo-2-benzothiazolamine20358-03-661 % similar 2,7-Dibromo-9H-carbazole136630-39-244 % similar 2,8-Dibromodibenzothiophene31574-87-544 % similar 2-Amino-6-bromobenzothiazole15864-32-143 % similar 5-Bromo-1,3-dihydro-2H-benzimidazol-2-one39513-26-343 % similar 3,6-Dibromocarbazole6825-20-339 % similar 3,7-Dibromodibenzo(b,d)thiophene83834-10-039 % similar 2-Bromodibenzothiophene22439-61-838 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook