chempirical

Butyl methyl sulfide

C5H12SCAS 628-29-5104.21 g/mol

Open in Covalent MOL file
S
Sulfide

Properties

Molecular formula
C5H12S
Molar mass
104.21 g/mol
Exact mass
104.0660 Da
Density
0.8427 g/mL (at 20 °C)
Melting point
−97.8 °C
Boiling point
123.5 °C
logP
2.15Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
3

Identifiers

CAS number
628-29-5
SMILES
CCCCSC
InChIKey
WCXXISMIJBRDQK-UHFFFAOYSA-N
InChI
InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3

Weigh it out

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

Names and synonyms

11 names
  • Butane, 1-(methylthio)-
  • Sulfide, butyl methyl
  • 1-(Methylthio)butane
  • Methyl butyl sulfide
  • Butyl methyl thioether
  • 2-Thiahexane
  • α-(Methylthio)butane
  • n-Butyl methyl sulfide
  • Methyl n-butyl sulfide
  • 1-Methylsulfanylbutane
  • 1-(Methylsulfanyl)butane

Work with Butyl methyl sulfide

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(Methylthio)dodecane3698-89-378 % similar Methyl propyl sulfide3877-15-465 % similar Dibutyl sulfide544-40-156 % similar Butyl disulfide629-45-856 % similar 3-(Methylthio)propylamine4104-45-448 % similar Methionol505-10-248 % similar Dipentyl disulfide112-51-645 % similar Pentyl sulfide872-10-645 % similar

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

Same formula

1-Pentanethiol110-66-7 2-Methyl-2-butanethiol1679-09-0 2-Methyl-1-butanethiol1878-18-8 3-Methyl-2-butanethiol2084-18-6 2-Pentanethiol2084-19-7 Ethyl propyl sulfide4110-50-3 3-Methyl-1-butanethiol541-31-1

Elsewhere

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