3-(Acetylthio)-2-methylfuran
Properties
- Molecular formula
- C7H8O2S
- Molar mass
- 156.20 g/mol
- Exact mass
- 156.0245 Da
- Density
- 1.14–1.159 g/mL
- Boiling point
- 222–224 °C
- logP
- 2.23Crippen estimate
- Polar surface area
- 30.2 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 1
Hazards
Warning
- H315 Causes skin irritation99.9% of notifiers
- H319 Causes serious eye irritation95.5% of notifiers
- H335 May cause respiratory irritation94.3% of notifiers
Aggregated from 1,442 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
55764-25-5SMILES
CC(=O)Sc1ccoc1CInChIKey
PQFIBPDAGFGLBY-UHFFFAOYSA-NInChI
InChI=1S/C7H8O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
2 names
- Ethanethioic acid, S-(2-methyl-3-furanyl) ester
- 1-[(2-Methylfuran-3-yl)sulfanyl]ethan-1-one
Work with 3-(Acetylthio)-2-methylfuran
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
Bis(2-methyl-3-furyl) disulfide28588-75-253 % similar
3,3′-Tetrathiobis[2-methylfuran]28588-76-350 % similar
2-Methyl-3-(methylthio)furan63012-97-550 % similar
2-Methyl-3-(methyldithio)furan65505-17-147 % similar
2-Methyl-3-furancarboxylic acid6947-94-044 % similar
Phenyl thioacetate934-87-241 % similar
2-Methyl-3-(propyldithio)furan61197-09-941 % similar
Methyl 2-methylfuran-3-carboxylate6141-58-838 % 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
Ethyl 3-thiophenecarboxylate5751-80-4
Methyl 3-thiopheneacetate58414-52-1