chempirical

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

C10H18O3SCAS 938063-63-9218.31 g/mol

Open in Covalent MOL file
OSOO
EsterSulfide

Properties

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

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

1 names
  • Propanoic acid, 3-[(2,2-dimethyl-1-oxobutyl)thio]-, methyl ester

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′-dithiobis[propanoate]15441-06-249 % similar Methyl 3-(methylthio)propionate13532-18-846 % similar Dimethyl succinate106-65-042 % similar Methyl butyrate623-42-742 % similar Dimethyl glutarate1119-40-041 % similar Dimethyl adipate627-93-040 % similar Methyl pentanoate624-24-839 % similar Dimethyl sebacate106-79-639 % similar

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

Elsewhere

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