Methyl 3-methylthiophene-2-carboxylate

C₇H₈O₂SCAS 81452-54-2156.20 g/mol

Open in Covalent MOL file

Ester

Properties

Molecular formula: C₇H₈O₂S
Molar mass: 156.20 g/mol
Exact mass: 156.0245 Da
logP: 1.84Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

81452-54-2

SMILES

CC1=C(SC=C1)C(=O)OC

InChIKey

BRWROFVPMUPMJQ-UHFFFAOYSA-N

InChI

InChI=1S/C7H8O2S/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2H3

Weigh it out

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

Work with Methyl 3-methylthiophene-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

Methyl 3-aminothiophene-2-carboxylate22288-78-464 % similar 2-Thiophenecarboxylicacid,3-fluoro-,methylester(9ci)100421-52-162 % similar Methyl 3-bromothiophene-2-carboxylate26137-08-662 % similar Methyl 3-hydroxythiophene-2-carboxylate5118-06-962 % similar Methyl 3-methoxythiophene-2-carboxylate62353-75-762 % similar Methyl 3-chlorothiophene-2-carboxylate88105-17-362 % similar Methyl 3-(chlorosulfonyl)-2-thiophenecarboxylate59337-92-758 % similar Methyl 3-(aminosulfonyl)-2-thiophenecarboxylate59337-93-858 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Furfurylthiol acetate13678-68-7 Methyl (2-thienyl)acetate19432-68-9 5-Ethyl-thiophene-2-carboxylic acid23229-72-3 Ethyl 2-thiophenecarboxylate2810-04-0 Methyl phenyl sulfone3112-85-4 4,5-Dimethyl-2-thiophenecarboxylic acid40808-24-0 3-(Acetylthio)-2-methylfuran55764-25-5 Ethyl 3-thiophenecarboxylate5751-80-4

Elsewhere

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