Methyl thenoate

C₆H₆O₂SCAS 5380-42-7142.17 g/mol

Open in Covalent MOL file

Ester

Properties

Molecular formula: C₆H₆O₂S
Molar mass: 142.17 g/mol
Exact mass: 142.0089 Da
Boiling point: 82–83 °C (at 8 Torr)
logP: 1.53Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H227 Combustible liquid33.3% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, 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, P370+P378, P403, P403+P233, P405, P501

Identifiers

CAS number

5380-42-7

SMILES

COC(=O)c1cccs1

InChIKey

PGBFYLVIMDQYMS-UHFFFAOYSA-N

InChI

InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3

Weigh it out

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

Names and synonyms

6 names

Methyl 2-thiophenecarboxylate
2-Thiophenecarboxylic acid, methyl ester
2-(Methoxycarbonyl)thiophene
2-(Carbomethoxy)thiophene
Methyl 2-thienylcarboxylate
NSC 19879

Work with Methyl thenoate

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

Thiophene-2-carboxylic anhydride25569-97-568 % similar Ethyl 2-thiophenecarboxylate2810-04-063 % similar Methyl benzo(b)thiophene-2-carboxylate22913-24-253 % similar 2-Thienyl ketone704-38-152 % similar 2,2'-Thenil7333-07-552 % similar Dimethyl isophthalate1459-93-452 % similar 2-Acetylthiophene88-15-352 % similar 2,4-Dioxo-4-thiophen-2-yl-butyric acid methyl ester57409-51-551 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3,4-Ethylenedioxythiophene126213-50-1 Methyl 2-thiofuroate13679-61-3 4-Methyl-2-thiophenecarboxylic acid14282-78-1 Thiophene-2-acetic acid1918-77-0 5-Methyl-2-thiophenecarboxylic acid1918-79-2 Methyl 3-thiophenecarboxylate22913-26-4 3-Methyl-2-thiophenecarboxylic acid23806-24-8 3-Methoxythiophene-2-carbaldehyde35134-07-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook