Methyl 3-[(2,2-dimethyl-1-oxobutyl)thio]propanoate

C₁₀H₁₈O₃SCAS 938063-63-9218.31 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₈O₃S
Molar mass: 218.31 g/mol
Exact mass: 218.0977 Da
logP: 2.25Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 5

Hazards

Warning

H302 Harmful if swallowed80% of notifiers
H317 May cause an allergic skin reaction80% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number

938063-63-9

SMILES

CCC(C)(C)C(=O)SCCC(=O)OC

InChIKey

OSAXTZWRAGDRFI-UHFFFAOYSA-N

InChI

InChI=1S/C10H18O3S/c1-5-10(2,3)9(12)14-7-6-8(11)13-4/h5-7H2,1-4H3

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Names and synonyms

2 names

Propanoic acid, 3-[(2,2-dimethyl-1-oxobutyl)thio]-, methyl ester
Methyl 3-[(2,2-dimethylbutanoyl)thio]propanoate

Work with Methyl 3-[(2,2-dimethyl-1-oxobutyl)thio]propanoate

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

Dimethyl 3,3'-dithiobispropionate15441-06-249 % similar Dimethyl 3,3′-thiodipropionate4131-74-249 % similar Methyl 3-methylthiopropionate13532-18-846 % similar Dimethyl succinate106-65-042 % similar Methyl butyrate623-42-742 % similar Dimethyl glutarate1119-40-041 % similar Dimethyladipate627-93-040 % similar Methyl pentanoate624-24-839 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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