(2-Carboxyethyl)dimethylsulfonium chloride

C₅H₁₁ClO₂SCAS 4337-33-1170.65 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₅H₁₁ClO₂S
Molar mass: 170.65 g/mol
Exact mass: 170.0168 Da
logP: -2.66Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

4337-33-1

SMILES

C[S+](C)CCC(=O)O.[Cl-]

InChIKey

RRUMKKGRKSSZKY-UHFFFAOYSA-N

InChI

InChI=1S/C5H10O2S.ClH/c1-8(2)4-3-5(6)7;/h3-4H2,1-2H3;1H

Weigh it out

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Work with (2-Carboxyethyl)dimethylsulfonium chloride

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

Succinic acid110-15-646 % similar Butyric acid107-92-643 % similar 3-Mercaptopropionic acid107-96-043 % similar Glutaric acid110-94-142 % similar Adipic acid124-04-942 % similar Pimelic acid111-16-041 % similar Sebacic acid111-20-641 % similar Azelaic acid123-99-941 % similar

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

Elsewhere

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