3-Mercapto-2-butanone

C₄H₈OSCAS 40789-98-8104.17 g/mol

Open in Covalent MOL file

Ketone Thiol

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

Hazards

Warning

H226 Flammable liquid and vapor11.7% of notifiers
H302 Harmful if swallowed88.3% of notifiers
H315 Causes skin irritation99.2% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled88.3% of notifiers
H335 May cause respiratory irritation99.2% of notifiers

Aggregated from 1,458 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

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

Weigh it out

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

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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