chempirical

3-Mercapto-2-pentanone

C5H10OSCAS 67633-97-0118.19 g/mol

Open in Covalent MOL file
SHO
KetoneThiol

Properties

Molecular formula
C5H10OS
Molar mass
118.19 g/mol
Exact mass
118.0452 Da
Boiling point
61–62 °C (at 19 Torr)
logP
1.28Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
67633-97-0
SMILES
CCC(S)C(C)=O
InChIKey
SZECUQRKLXRGSJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H10OS/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3

Weigh it out

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

Names and synonyms

2 names
  • 2-Pentanone, 3-mercapto-
  • 3-Sulfanylpentan-2-one

Work with 3-Mercapto-2-pentanone

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

3-Ethyl-2,4-pentanedione1540-34-754 % similar 3-Methyl-2-pentanone565-61-750 % similar 3-Mercapto-2-butanone40789-98-842 % similar Cyclopropyl methyl ketone765-43-540 % similar Ethyl 2-ethylacetoacetate607-97-639 % similar Pyruvic aldehyde dimethyl acetal6342-56-937 % similar 3-Methyl-2,4-pentanedione815-57-636 % similar Cyclohexyl methyl ketone823-76-736 % similar

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

Same formula

Methylthiomethyl ethyl ketone13678-58-5 3-(Methylthio)butanal16630-52-7 S-Propyl thioacetate2307-10-0 S-Ethyl propanethioate2432-42-0 S-Methyl butanethioate2432-51-1 4-(Methylthio)-2-butanone34047-39-7 2,2-Dimethylpropanethioic acid55561-02-9 2-Methyltetrahydrofuran-3-thiol57124-87-5

Elsewhere

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