3-Mercapto-2-butanone

C₄H₈OSCAS 40789-98-8104.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₄H₈OS
Molar mass: 104.17 g/mol
Exact mass: 104.0296 Da
Boiling point: 39 °C (at 8 Torr)
logP: 0.89Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Identifiers

CAS number

40789-98-8

SMILES

CC(=O)C(C)S

InChIKey

XLMPYCGSRHSSSX-UHFFFAOYSA-N

InChI

InChI=1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3

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Names and synonyms

3 names

2-Butanone, 3-mercapto-
2-Mercapto-3-butanone
3-Sulfanylbutan-2-one

Work with 3-Mercapto-2-butanone

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

Methyl isopropyl ketone563-80-448 % similar 3-Methyl-2,4-pentanedione815-57-648 % similar Thiolactic acid79-42-546 % similar 3-Mercapto-2-pentanone67633-97-042 % similar 3-Chloro-2-butanone4091-39-842 % similar Acetoin513-86-042 % similar 3-Bromo-2-butanone814-75-542 % similar 3-Chloro-2,4-pentanedione1694-29-739 % similar

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

Same formula

1-(Methylthio)-2-propanone14109-72-9 1,4-Oxathiane15980-15-1 Tetramethylene sulfoxide1600-44-8 Methional3268-49-3 S-Methyl thiopropionate5925-75-7 S-Ethyl thioacetate625-60-5

Elsewhere

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