3-Oxo-3-thiophen-2-yl-propionic acid ethyl ester

C9H10O3SCAS 13669-10-8198.24 g/mol

Open in Covalent MOL file
OOOS
EsterKetone

Properties

Molecular formula
C9H10O3S
Molar mass
198.24 g/mol
Exact mass
198.0351 Da
logP
1.88Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 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
13669-10-8
SMILES
CCOC(=O)CC(=O)C1=CC=CS1
InChIKey
VKSDKUXHVLZDHO-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3S/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5H,2,6H2,1H3

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Names and synonyms

1 names
  • Ethyl 3-oxo-3-(thiophen-2-yl)propanoate

Work with 3-Oxo-3-thiophen-2-yl-propionic acid ethyl ester

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 benzoylacetate94-02-061 % similar Ethyl 2-thiophenecarboxylate2810-04-059 % similar 1-(2-Thienyl)-1-propanone13679-75-958 % similar Ethyl 2-thienylacetate57382-97-558 % similar 1-(2-Thienyl)-1-butanone5333-83-555 % similar Ethyl 2-thienylglyoxylate4075-58-555 % similar Ethyl 2-methyl-β-oxobenzenepropanoate51725-82-755 % similar Ethyl 3-(2-furyl)-3-oxopropanoate615-09-855 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-[4-(Methylsulfonyl)phenyl]ethanone10297-73-1 Phenylsulfonylacetone5000-44-2

Elsewhere

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