4-Chloro-2-(methylthio)pyrimidine-5-carboxaldehyde

C₆H₅ClN₂OSCAS 148256-82-0188.63 g/mol

Open in Covalent MOL file

Aldehyde Aryl halide Sulfide

Properties

Molecular formula: C₆H₅ClN₂OS
Molar mass: 188.63 g/mol
Exact mass: 187.9811 Da
logP: 1.66Crippen estimate
Polar surface area: 42.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

148256-82-0

SMILES

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

InChIKey

VMNYMIKGYQYJHK-UHFFFAOYSA-N

InChI

InChI=1S/C6H5ClN2OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2-3H,1H3

Weigh it out

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Names and synonyms

1 names

4-Chloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde

Work with 4-Chloro-2-(methylthio)pyrimidine-5-carboxaldehyde

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-Amino-2-(methylsulfanyl)pyrimidine-5-carbaldehyde770-31-064 % similar 4,6-Dichloro-2-methylsulfanyl-pyrimidine-5-carbaldehyde33097-11-961 % similar 2,4-Dichloropyrimidine-5-carbaldehyde871254-61-461 % similar 4,5-Dichloro-2-(methylsul...99469-85-959 % similar 5-Bromo-4-chloro-2-methylsulfanyl-pyrimidine63810-78-656 % similar 2-(Methylthio)-5-pyrimidinecarbaldehyde90905-31-053 % similar 2-(Methylthio)-4-pyrimidinecarboxaldehyde1074-68-649 % similar 4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester5909-24-046 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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