chempirical

1-(1,1-Dimethylethyl)-4-isothiocyanatobenzene

C11H13NSCAS 19241-24-8191.29 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C11H13NS
Molar mass
191.29 g/mol
Exact mass
191.0769 Da
Melting point
30 °C
Boiling point
105 °C (at 1.3 Torr)
logP
3.72Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
19241-24-8
SMILES
CC(C)(C)c1ccc(N=C=S)cc1
InChIKey
OCGNNCBNRBTUCG-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NS/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h4-7H,1-3H3

Weigh it out

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

Names and synonyms

5 names
  • Benzene, 1-(1,1-dimethylethyl)-4-isothiocyanato-
  • Isothiocyanic acid, p-tert-butylphenyl ester
  • 4-tert-Butylphenyl isothiocyanate
  • p-tert-Butylphenyl isothiocyanate
  • 1-tert-Butyl-4-isothiocyanatobenzene

Work with 1-(1,1-Dimethylethyl)-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

1,4-Di-tert-butylbenzene1012-72-250 % similar 1-Ethoxy-4-isothiocyanatobenzene3460-49-946 % similar 1-Isothiocyanato-4-phenoxybenzene3529-87-144 % similar 1,2-Dichloro-4-isothiocyanatobenzene6590-94-941 % similar 1-tert-Butyl-4-iodobenzene35779-04-540 % similar 1-Chloro-4-(1,1-dimethylethyl)benzene3972-56-340 % similar 1-Bromo-4-tert-butylbenzene3972-65-440 % similar 1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene23163-86-238 % similar

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

Same formula

1-Butyl-4-isothiocyanatobenzene23165-44-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook