chempirical

1-Butyl-4-isothiocyanatobenzene

C11H13NSCAS 23165-44-8191.29 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C11H13NS
Molar mass
191.29 g/mol
Exact mass
191.0769 Da
Boiling point
165–168 °C (at 17 Torr)
logP
3.76Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
23165-44-8
SMILES
CCCCc1ccc(N=C=S)cc1
InChIKey
PXVPXJHMTUKENZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NS/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h5-8H,2-4H2,1H3

Weigh it out

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

Names and synonyms

4 names
  • Benzene, 1-butyl-4-isothiocyanato-
  • Isothiocyanic acid, p-butylphenyl ester
  • 4-Butylphenyl isothiocyanate
  • 4-n-Butylphenyl isothiocyanate

Work with 1-Butyl-4-isothiocyanatobenzene

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

1-Ethoxy-4-isothiocyanatobenzene3460-49-950 % similar 1-Butyl-4-chlorobenzene15499-27-145 % similar 1-Bromo-4-butylbenzene41492-05-145 % similar 1-Isothiocyanato-4-phenoxybenzene3529-87-144 % similar 1-Fluoro-4-pentylbenzene28593-14-840 % similar 1-Bromo-4-pentylbenzene51554-95-140 % similar 1-Iodo-4-pentylbenzene85017-60-340 % similar 1-Ethyl-2-isothiocyanatobenzene19241-19-139 % similar

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

Same formula

1-(1,1-Dimethylethyl)-4-isothiocyanatobenzene19241-24-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook