5-Chloro-2-(methylsulfanyl)pyrimidine-4-carboxylic acid

C₆H₅ClN₂O₂SCAS 61727-33-1204.63 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Sulfide

Properties

Molecular formula: C₆H₅ClN₂O₂S
Molar mass: 204.63 g/mol
Exact mass: 203.9760 Da
logP: 1.55Crippen estimate
Polar surface area: 63.1 Å²
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

61727-33-1

SMILES

CSC1=NC=C(C(=N1)C(=O)O)Cl

InChIKey

SEPCYCDQJZTPHO-UHFFFAOYSA-N

InChI

InChI=1S/C6H5ClN2O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)

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Names and synonyms

1 names

5-Chloro-2-(methylthio)pyrimidine-4-carboxylic acid

Work with 5-Chloro-2-(methylsulfanyl)pyrimidine-4-carboxylic 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

5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid50593-92-565 % similar Clopyralid1702-17-646 % similar 3-Chloropyridine-2-carboxylic acid57266-69-046 % similar 3,5-Dichloro-2-pyridinecarboxylic acid81719-53-145 % similar 3-Chloro-2-pyrazine-carboxylic acid27398-39-643 % similar 2-Chloro-5-methylsulfanylbenzoic acid51546-12-442 % similar 2,5-Dichloroisonicotinic acid88912-26-942 % similar 2,3-Pyrazinedicarboxylic acid89-01-042 % similar

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

Elsewhere

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