3-Acetylthiophene

C₆H₆OSCAS 1468-83-3126.17 g/mol

Open in Covalent MOL file

Ketone

Properties

Molecular formula: C₆H₆OS
Molar mass: 126.17 g/mol
Exact mass: 126.0139 Da
Density: 1.362 g/mL (at 25 °C)
Melting point: 60 °C
Boiling point: 210 °C
logP: 1.95Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin85.7% of notifiers
H315 Causes skin irritation14.3% of notifiers
H319 Causes serious eye irritation14.3% of notifiers
H332 Harmful if inhaled85.7% of notifiers
H335 May cause respiratory irritation14.3% of notifiers

Aggregated from 7 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

1468-83-3

SMILES

CC(=O)c1ccsc1

InChIKey

RNIDWJDZNNVFDY-UHFFFAOYSA-N

InChI

InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3

Weigh it out

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

Names and synonyms

9 names

Ethanone, 1-(3-thienyl)-
Ketone, methyl 3-thienyl
1-(3-Thienyl)ethanone
Methyl 3-thienyl ketone
1-(3-Thienyl)-1-ethanone
1-Thiophen-3-ylethanone
3-Thienyl methyl ketone
1-(Thiophen-3-yl)ethan-1-one
1-(Thiophen-3-yl)ethanone

Work with 3-Acetylthiophene

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Thiophenecarboxylic acid88-13-157 % similar 1,4-Diacetylbenzene1009-61-654 % similar 3-Thiophenecarbonyl chloride41507-35-152 % similar Methyl 3-thiophenecarboxylate22913-26-452 % similar 4,4'-Diacetylbiphenyl787-69-948 % similar Acetophenone98-86-248 % similar 1,1′,1′′-(1,3,5-Benzenetriyl)tris[ethanone]779-90-848 % similar Ethyl 3-thiophenecarboxylate5751-80-447 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Mercaptophenol1121-24-0 5-Methyl-2-thiophenecarboxaldehyde13679-70-4 3-Hydroxybenzenethiol40248-84-8 3-Methyl-2-thiophenecarboxaldehyde5834-16-2 4-Mercaptophenol637-89-8 2-Acetylthiophene88-15-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook