chempirical

S-Methyl butanethioate

C5H10OSCAS 2432-51-1118.19 g/mol

Open in Covalent MOL file
OS
Sulfide

Properties

Molecular formula
C5H10OS
Molar mass
118.19 g/mol
Exact mass
118.0452 Da
Density
0.96–0.975 g/mL
logP
1.68Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Flammable (GHS02)

Aggregated from 1,653 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

Identifiers

CAS number
2432-51-1
SMILES
CCCC(=O)SC
InChIKey
GRLJIIJNZJVMGP-UHFFFAOYSA-N
InChI
InChI=1S/C5H10OS/c1-3-4-5(6)7-2/h3-4H2,1-2H3

Weigh it out

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

Names and synonyms

4 names
  • Butanethioic acid, S-methyl ester
  • Butyric acid, thio-, S-methyl ester
  • Methanethiol butyrate
  • 1-(Methylsulfanyl)butan-1-one

Work with S-Methyl butanethioate

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

S-Methyl thiopropionate5925-75-757 % similar S-Methyl 3-methylbutanethioate23747-45-744 % similar 4-Heptanone123-19-343 % similar Butyrylthiocholine iodide1866-16-641 % similar 2-Pentanone107-87-940 % similar (Methylthio)methyl butanoate74758-93-339 % similar Butyric anhydride106-31-038 % similar Butyric acid107-92-638 % 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 4-(Methylthio)-2-butanone34047-39-7 2,2-Dimethylpropanethioic acid55561-02-9 Tetrahydro-2-methyl-3-furanthiol57124-87-5 3-Mercapto-2-pentanone67633-97-0

Elsewhere

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