4-Amino-5-(ethylthio)-2-methoxybenzoic acid

C₁₀H₁₃NO₃SCAS 71675-86-0227.28 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Primary amine Sulfide

Properties

Molecular formula: C₁₀H₁₃NO₃S
Molar mass: 227.28 g/mol
Exact mass: 227.0616 Da
logP: 2.09Crippen estimate
Polar surface area: 72.5 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 4

Identifiers

CAS number

71675-86-0

SMILES

CCSc1cc(C(=O)O)c(OC)cc1N

InChIKey

BVCKAIGDWABZIE-UHFFFAOYSA-N

InChI

InChI=1S/C10H13NO3S/c1-3-15-9-4-6(10(12)13)8(14-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)

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Names and synonyms

1 names

Benzoic acid, 4-amino-5-(ethylthio)-2-methoxy-

Work with 4-Amino-5-(ethylthio)-2-methoxybenzoic acid

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-Amino-4,5-dimethoxybenzoic acid5653-40-760 % similar 4-Amino-5-chloro-2-methoxybenzoic acid7206-70-459 % similar 4-Amino-5-(ethylsulfonyl)-2-methoxybenzoic acid71675-87-156 % similar 2,4,5-Trimethoxybenzoic acid490-64-254 % similar 4-Amino-2-methoxybenzoic acid2486-80-850 % similar 4-Amino-5-chloro-2-ethoxybenzoic acid108282-38-848 % similar 4-Amino-2-fluoro-5-methoxybenzoic acid1001346-91-348 % similar 2-Amino-3,4,5-trimethoxybenzoic acid61948-85-446 % similar

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

Elsewhere

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