chempirical

Ethyl 1,3-dithiolane-2-carboxylate

C6H10O2S2CAS 20461-99-8178.26 g/mol

Open in Covalent MOL file
OOSS
EsterSulfide

Properties

Molecular formula
C6H10O2S2
Molar mass
178.26 g/mol
Exact mass
178.0122 Da
logP
1.36Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
20461-99-8
SMILES
CCOC(=O)C1SCCS1
InChIKey
OMCSHTHLIQOHDD-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2S2/c1-2-8-5(7)6-9-3-4-10-6/h6H,2-4H2,1H3

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Names and synonyms

2 names
  • 1,3-Dithiolane-2-carboxylic acid, ethyl ester
  • 2-Ethoxycarbonyl-1,3-dithiolane

Work with Ethyl 1,3-dithiolane-2-carboxylate

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

Ethyl 1,3-dithiane-2-carboxylate20462-00-484 % similar Ethyl cyclopropanecarboxylate4606-07-956 % similar Ethyl isobutyrate97-62-156 % similar 1,3-Diethyl 2-ethylpropanedioate133-13-154 % similar (-)-Diethyl tartrate13811-71-754 % similar 1,3-Diethyl 2-chloropropanedioate14064-10-954 % similar Ethyl difluoroacetate454-31-954 % similar Ethyl glycidate4660-80-454 % similar

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

Elsewhere

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