chempirical

1-Butanethiol

C4H10SCAS 109-79-590.18 g/mol

Open in Covalent MOL file
SH
Thiol

Properties

Molecular formula
C4H10S
Molar mass
90.18 g/mol
Exact mass
90.0503 Da
Density
0.8337 g/mL (at 20 °C)
Melting point
−115.7 °C
Boiling point
98.4 °C
logP
1.72Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Identifiers

CAS number
109-79-5
SMILES
CCCCS
InChIKey
WQAQPCDUOCURKW-UHFFFAOYSA-N
InChI
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3

Weigh it out

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

Names and synonyms

11 names
  • n-Butyl mercaptan
  • n-Butyl thioalcohol
  • Thiobutyl alcohol
  • Butyl mercaptan
  • Butylthiol
  • n-Butanethiol
  • 1-Butyl mercaptan
  • Butanethiol
  • n-Butylthiol
  • 1-Mercaptobutane
  • n-Butane-1-thiol

Work with 1-Butanethiol

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-Pentanethiol110-66-780 % similar 1-Hexanethiol111-31-975 % similar 1-Octanethiol111-88-675 % similar 1-Dodecanethiol112-55-075 % similar 1-Decanethiol143-10-275 % similar 1-Nonanethiol1455-21-675 % similar 1-Heptanethiol1639-09-475 % similar 1-Tetradecanethiol2079-95-075 % similar

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

Same formula

Diethyl sulfide352-93-2 Methyl propyl sulfide3877-15-4 2-Methyl-1-propanethiol513-44-0 2-Butanethiol513-53-1 tert-Butylthiol75-66-1

Elsewhere

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