4-Chloro-2-(methylthio)pyrimidine

C₅H₅ClN₂SCAS 49844-90-8160.62 g/mol

Open in Covalent MOL file

Aryl halide Sulfide

Properties

Molecular formula: C₅H₅ClN₂S
Molar mass: 160.62 g/mol
Exact mass: 159.9862 Da
Boiling point: 122 °C (at 18 Torr)
logP: 1.85Crippen estimate
Polar surface area: 25.8 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage97.9% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number

49844-90-8

SMILES

CSc1nccc(Cl)n1

InChIKey

DFOHHQRGDOQMKG-UHFFFAOYSA-N

InChI

InChI=1S/C5H5ClN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3

Weigh it out

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

Names and synonyms

7 names

Pyrimidine, 4-chloro-2-(methylthio)-
4-Chloro-2-(methylsulfanyl)pyrimidine
2-(Methylthio)-4-chloropyrimidine
4-Chloro-2-(methylmercapto)pyrimidine
NSC 100866
6-Chloro-2-methylthiopyrimidine
4-Chloro-2-methylthiopyrimidine

Work with 4-Chloro-2-(methylthio)pyrimidine

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

4,6-Dichloro-2-(methylthio)pyrimidine6299-25-862 % similar 4-Methyl-2-(methylthio)pyrimidine14001-63-957 % similar 2-(Methylthio)pyrimidin-4-amine2183-66-655 % similar 2-(Methylthio)-4(3H)-pyrimidinone5751-20-255 % similar 2,4-Dichloropyrimidine3934-20-154 % similar 4-Chloro-2-methylpyrimidine4994-86-954 % similar 4-Chloro-6-methyl-2-(methylthio)pyrimidine17119-73-252 % similar 2-(Methylthio)-4-pyrimidinecarboxaldehyde1074-68-650 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-4-methylsulfanyl-pyrimidine49844-93-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook