Ethyl 1,3-dithiane-2-carboxylate

C7H12O2S2CAS 20462-00-4192.29 g/mol

Open in Covalent MOL file
OOSS
EsterSulfide

Properties

Molecular formula
C7H12O2S2
Molar mass
192.29 g/mol
Exact mass
192.0279 Da
Boiling point
96 °C (at 0.4 Torr)
logP
1.75Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

Warning
Flammable (GHS02)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

Identifiers

CAS number
20462-00-4
SMILES
CCOC(=O)C1SCCCS1
InChIKey
ANEDZEVDORCLPM-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2S2/c1-2-9-6(8)7-10-4-3-5-11-7/h7H,2-5H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • 1,3-Dithiane-2-carboxylic acid, ethyl ester
  • m-Dithiane-2-carboxylic acid, ethyl ester
  • 2-(Ethoxycarbonyl)-1,3-dithiane

Work with Ethyl 1,3-dithiane-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-dithiolane-2-carboxylate20461-99-884 % similar 1,1,1-Triethyl methanetricarboxylate6279-86-356 % similar 1,2-Diethyl 1,2-cyclohexanedicarboxylate10138-59-753 % similar Ethyl cyclobutanecarboxylate14924-53-953 % similar 1,2-Diethyl (1R,2R)-1,2-cyclopropanedicarboxylate3999-55-152 % similar Ethyl cyclopropanecarboxylate4606-07-952 % similar Diethyl methylmalonate609-08-552 % similar Ethyl isobutyrate97-62-152 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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