chempirical

1,4-Diisothiocyanatobutane

C6H8N2S2CAS 4430-51-7172.26 g/mol

Open in Covalent MOL file
SNNS
Isothiocyanate

Properties

Molecular formula
C6H8N2S2
Molar mass
172.26 g/mol
Exact mass
172.0129 Da
Density
1.2107 g/mL (at 21.5 °C)
Boiling point
170 °C (at 11 Torr)
logP
1.97Crippen estimate
Polar surface area
24.7 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
5

Identifiers

CAS number
4430-51-7
SMILES
S=C=NCCCCN=C=S
InChIKey
RRSISCMPUAGVJN-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2S2/c9-5-7-3-1-2-4-8-6-10/h1-4H2

Weigh it out

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

Names and synonyms

3 names
  • Butane, 1,4-diisothiocyanato-
  • Isothiocyanic acid, tetramethylene ester
  • Tetramethylene diisothiocyanate

Work with 1,4-Diisothiocyanatobutane

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

Pentyl isothiocyanate629-12-970 % similar Dodecyl isothiocyanate1072-32-867 % similar 1-Isothiocyanatooctadecane2877-26-167 % similar Hexyl isothiocyanate4404-45-967 % similar Heptyl isothiocyanate4426-83-967 % similar 1-Isothiocyanatooctane4430-45-967 % similar 3-Bromopropyl isothiocyanate2799-73-765 % similar Butyl isothiocyanate592-82-565 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook