Methyl tetrahydro-3-oxo-2-thiophenecarboxylate

C₆H₈O₃SCAS 2689-69-2160.19 g/mol

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Ester Ketone Sulfide

Properties

Molecular formula: C₆H₈O₃S
Molar mass: 160.19 g/mol
Exact mass: 160.0194 Da
Boiling point: 122–124 °C (at 2.4 Torr)
logP: 0.23Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed90.9% of notifiers
H315 Causes skin irritation11.4% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation11.4% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2689-69-2

SMILES

COC(=O)C1SCCC1=O

InChIKey

TUSSXVYKOOVOID-UHFFFAOYSA-N

InChI

InChI=1S/C6H8O3S/c1-9-6(8)5-4(7)2-3-10-5/h5H,2-3H2,1H3

Weigh it out

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Names and synonyms

3 names

2-Thiophenecarboxylic acid, tetrahydro-3-oxo-, methyl ester
Methyl 3-oxo-2,3,4,5-tetrahydrothiophene-2-carboxylate
Methyl 3-oxotetrahydrothiophene-2-carboxylate

Work with Methyl tetrahydro-3-oxo-2-thiophenecarboxylate

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 4-oxotetrahydro-2H-thiopyran-3-carboxylate4160-61-654 % similar Dimethyl succinylsuccinate6289-46-947 % similar Methyl 2-oxocyclopentanecarboxylate10472-24-946 % similar Methyl 2-cyclohexanonecarboxylate41302-34-544 % similar Dihydro-2-methyl-3(2H)-thiophenone13679-85-144 % similar Methyl cyclopropanecarboxylate2868-37-342 % similar 1,4-Dimethyl trans-1,4-cyclohexanedicarboxylate3399-22-242 % similar Dimethyl 1,4-cyclohexanedicarboxylate94-60-042 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl tetrahydro-4-oxo-3-thiophenecarboxylate2689-68-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook