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

C₁₀H₁₀N₂O₂SCAS 56891-69-1222.26 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₀N₂O₂S
Molar mass: 222.26 g/mol
Exact mass: 222.0463 Da
logP: 2.10Crippen estimate
Polar surface area: 65.9 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled20% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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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