2-Acetyl-5-methylthiophene

C₇H₈OSCAS 13679-74-8140.20 g/mol

Open in Covalent MOL file

Ketone

Properties

Molecular formula: C₇H₈OS
Molar mass: 140.20 g/mol
Exact mass: 140.0296 Da
Density: 1.12 g/mL (at 25 °C)
Melting point: 27.5 °C
Boiling point: 232.5 °C
logP: 2.26Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed88.9% of notifiers
H312 Harmful in contact with skin11.1% of notifiers
H315 Causes skin irritation22.2% of notifiers
H319 Causes serious eye irritation22.2% of notifiers
H332 Harmful if inhaled11.1% of notifiers
H335 May cause respiratory irritation11.1% of notifiers

Aggregated from 9 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

13679-74-8

SMILES

CC(=O)c1ccc(C)s1

InChIKey

YOSDTJYMDAEEAZ-UHFFFAOYSA-N

InChI

InChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3

Weigh it out

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

Names and synonyms

8 names

Ethanone, 1-(5-methyl-2-thienyl)-
Ketone, methyl 5-methyl-2-thienyl
1-(5-Methyl-2-thienyl)ethanone
Methyl 5-methyl-2-thienyl ketone
2-Methyl-5-acetylthiophene
5-Methyl-2-thienyl methyl ketone
1-(5-Methylthiophen-2-yl)ethanone
1-(5-Methylthiophen-2-yl)ethan-1-one

Work with 2-Acetyl-5-methylthiophene

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

5-Methyl-2-thiophenecarboxylic acid1918-79-257 % similar 2-Acetyl-5-iodothiophene30955-94-357 % similar 2-Acetyl-5-bromothiophene5370-25-257 % similar 2-Acetyl-5-chlorothiophene6310-09-457 % similar 5-Acetyl-2-thiophenecarboxylic acid4066-41-555 % similar 5-Acetyl-2-thiopheneboronic acid206551-43-152 % similar 5-Acetylthiophene-2-carbonitrile88653-55-852 % similar 2,5-Dimethylthiophene638-02-846 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(Methylthio)phenol1073-29-6 4-(Methylthio)phenol1073-72-9 Methyl phenyl sulfoxide1193-82-4 2-Acetyl-3-methylthiophene13679-72-6 2-Acetyl-4-methylthiophene13679-73-7 1-(2-Thienyl)-1-propanone13679-75-9 3-Methoxybenzenethiol15570-12-4 2,5-Dimethylthiophene-3-carbaldehyde26421-44-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook