chempirical

4-Mercapto-4-methyl-2-pentanone

C6H12OSCAS 19872-52-7132.22 g/mol

Open in Covalent MOL file
OSH
KetoneThiol

Properties

Molecular formula
C6H12OS
Molar mass
132.22 g/mol
Exact mass
132.0609 Da
Boiling point
55 °C (at 12 Torr)
logP
1.67Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
19872-52-7
SMILES
CC(=O)CC(C)(C)S
InChIKey
QRNZMFDCKKEPSX-UHFFFAOYSA-N
InChI
InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

Weigh it out

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

Names and synonyms

6 names
  • 2-Pentanone, 4-mercapto-4-methyl-
  • 4-Methyl-4-mercapto-2-pentanone
  • 2-Mercapto-2-methylpentan-4-one
  • 4-Methyl-4-sulfanylpentan-2-one
  • 4MMP
  • 4-Sulfanyl-4-methylpentan-2-one

Work with 4-Mercapto-4-methyl-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

4,4-Dimethyl-2-pentanone590-50-154 % similar 4-(Methylthio)-4-methyl-2-pentanone23550-40-550 % similar 4-Amino-4-methyl-2-pentanone625-04-748 % similar 4-Methoxy-4-methyl-2-pentanone107-70-045 % similar Hexane-2,5-dione110-13-439 % similar 2-Methyl-2-butanethiol1679-09-036 % similar Butanone78-93-336 % similar Hydroxyacetone116-09-635 % similar

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

Same formula

3-Mercapto-2-methylpentanal227456-28-2 S-Methyl 3-methylbutanethioate23747-45-7

Elsewhere

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