Butyl thiocyanate

C5H9NSCAS 628-83-1115.19 g/mol

Open in Covalent MOL file
SN
NitrileSulfide

Properties

Molecular formula
C5H9NS
Molar mass
115.19 g/mol
Exact mass
115.0456 Da
Density
0.9563 g/mL (at 25 °C)
Boiling point
186 °C
logP
2.00Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
628-83-1
SMILES
CCCCSC#N
InChIKey
HXNXAEYAXNPLHJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NS/c1-2-3-4-7-5-6/h2-4H2,1H3

Weigh it out

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

Names and synonyms

5 names
  • Thiocyanic acid, butyl ester
  • Butane, 1-thiocyanato-
  • 1-Thiocyanobutane
  • n-Butyl thiocyanate
  • NSC 1478

Work with Butyl thiocyanate

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

Pentyl thiocyanate32446-40-586 % similar 3-(Triethoxysilyl)propyl thiocyanate34708-08-248 % similar Ethyl thiocyanate542-90-548 % similar Dibutyl sulfide544-40-145 % similar Butyl disulfide629-45-845 % similar Butyl methyl sulfide628-29-542 % similar Methylene bis(thiocyanate)6317-18-641 % similar Pentanenitrile110-59-840 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

sec-Butyl isothiocyanate4426-79-3 tert-Butyl isothiocyanate590-42-1 Isobutyl isothiocyanate591-82-2 Butyl isothiocyanate592-82-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook