chempirical

3-Cyano-2-mercapto-6-methyl-isonicotinic acid ethyl ester

C10H10N2O2SCAS 56891-69-1222.26 g/mol

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OOSNHN
EsterNitrile

Properties

Molecular formula
C10H10N2O2S
Molar mass
222.26 g/mol
Exact mass
222.0463 Da
logP
2.10Crippen estimate
Polar surface area
65.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

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
56891-69-1
SMILES
CCOC(=O)C1=C(C(=S)NC(=C1)C)C#N
InChIKey
WBMMFDGNOQLZNF-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2O2S/c1-3-14-10(13)7-4-6(2)12-9(15)8(7)5-11/h4H,3H2,1-2H3,(H,12,15)

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Names and synonyms

1 names
  • Ethyl 3-cyano-2-mercapto-6-methylisonicotinate

Work with 3-Cyano-2-mercapto-6-methyl-isonicotinic acid ethyl ester

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

Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate2199-44-247 % similar Ethyl 5-methylpyrrole-2-carboxylate3284-51-343 % similar Diethyl phthalate84-66-242 % similar Ethyl p-cyanobenzoate7153-22-242 % similar Ethyl 2,4-dihydroxy-6-methyl-3-pyridinecarboxylate70254-52-342 % similar 5-Methyl-1H-pyrazole-3-carboxylic acid ethyl ester4027-57-041 % similar Ethyl 2-methylbenzoate87-24-141 % similar Ethyl o-chlorobenzoate7335-25-340 % similar

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

Same formula

1-(p-Toluenesulfonyl)imidazole2232-08-8 4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione327036-89-5 2-Amino-6-carbethoxybenzothiazole50850-93-6

Elsewhere

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