Ethyl thiomorpholine-3-carboxylate

C₇H₁₃NO₂SCAS 58729-31-0175.25 g/mol

Open in Covalent MOL file

Ester Secondary amine Sulfide

Properties

Molecular formula: C₇H₁₃NO₂S
Molar mass: 175.25 g/mol
Exact mass: 175.0667 Da
logP: 0.25Crippen estimate
Polar surface area: 38.3 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

58729-31-0

SMILES

CCOC(=O)C1CSCCN1

InChIKey

PGSDSYPPZAPZCW-UHFFFAOYSA-N

InChI

InChI=1S/C7H13NO2S/c1-2-10-7(9)6-5-11-4-3-8-6/h6,8H,2-5H2,1H3

Weigh it out

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Work with Ethyl thiomorpholine-3-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 L-thiazolidine-4-carboxylate hydrochloride86028-91-365 % similar Ethyl 2-piperidinecarboxylate15862-72-357 % similar Ethyl 2-piperidinecarboxylate35677-84-057 % similar H-D-Pro-oet hcl131477-20-854 % similar Ethyl (2R,4R)-4-methyl-2-piperidinecarboxylate74892-82-354 % similar Thiomorpholine-3-carboxylic acid20960-92-349 % similar Ethyl 1,3-dithiolane-2-carboxylate20461-99-849 % similar Ethyl 1,3-dithiane-2-carboxylate20462-00-446 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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