Ethyl 3-(furfurylthio)propionate

C₁₀H₁₄O₃SCAS 94278-27-0214.28 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₄O₃S
Molar mass: 214.28 g/mol
Exact mass: 214.0664 Da
Density: 1.121–1.138 g/mL
logP: 2.47Crippen estimate
Polar surface area: 39.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 6

Hazards

Warning

H315 Causes skin irritation99.9% of notifiers
H319 Causes serious eye irritation99.9% of notifiers

Aggregated from 1,377 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

94278-27-0

SMILES

CCOC(=O)CCSCc1ccco1

InChIKey

ZKCVVCLCYIXCOD-UHFFFAOYSA-N

InChI

InChI=1S/C10H14O3S/c1-2-12-10(11)5-7-14-8-9-4-3-6-13-9/h3-4,6H,2,5,7-8H2,1H3

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Names and synonyms

2 names

Ethyl 3-[(2-furanylmethyl)thio]propanoate
Propanoic acid, 3-[(2-furanylmethyl)thio]-, ethyl ester

Work with Ethyl 3-(furfurylthio)propionate

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

Methyl 3-(furfurylthio)propionate94278-26-971 % similar Ethyl 2-furanpropanoate10031-90-068 % similar Methyl (2-furfurylthio)acetate108499-33-856 % similar Furfuryl pentanoate36701-01-651 % similar Ethyl 3-(2-furyl)-3-oxopropanoate615-09-849 % similar Furfuryl propanoate623-19-849 % similar Difurfuryl sulfide13678-67-647 % similar Furfuryl thiopropionate59020-85-846 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Propyl 4-methylbenzenesulfonate599-91-7 Butyl benzenesulfonate80-44-4

Elsewhere

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