chempirical

2-Cyano-6-hydroxybenzothiazole

C8H4N2OSCAS 939-69-5176.19 g/mol

Open in Covalent MOL file
HOSNN
NitrilePhenol

Properties

Molecular formula
C8H4N2OS
Molar mass
176.19 g/mol
Exact mass
176.0044 Da
logP
1.87Crippen estimate
Polar surface area
56.9 Ų
H-bond donors / acceptors
1 / 4
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
939-69-5
SMILES
C1=CC2=C(C=C1O)SC(=N2)C#N
InChIKey
SQAVNBZDECKYOT-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N2OS/c9-4-8-10-6-2-1-5(11)3-7(6)12-8/h1-3,11H

Weigh it out

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

Work with 2-Cyano-6-hydroxybenzothiazole

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

6-Amino-1,3-benzothiazole-2-carbonitrile7724-12-164 % similar 2-Cyano-6-methoxybenzothiazole943-03-359 % similar 2-Amino-benzothiazole-6-carbonitrile19759-66-144 % similar 4-Hydroxybenzene-1,2-dicarbonitrile30757-50-741 % similar 6-Bromo-2,3-dihydro-1,3-benzothiazol-2-one62266-82-440 % similar 4-Cyanophenol767-00-038 % similar Firefly luciferin2591-17-537 % similar 6-Hydroxy-2-naphthonitrile52927-22-737 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook