chempirical

1-Ethyl-2-isothiocyanatobenzene

C9H9NSCAS 19241-19-1163.24 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C9H9NS
Molar mass
163.24 g/mol
Exact mass
163.0456 Da
logP
2.98Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
19241-19-1
SMILES
CCc1ccccc1N=C=S
InChIKey
OVAFDUCMHLFDIG-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NS/c1-2-8-5-3-4-6-9(8)10-7-11/h3-6H,2H2,1H3

Weigh it out

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

Names and synonyms

5 names
  • Benzene, 1-ethyl-2-isothiocyanato-
  • Isothiocyanic acid, o-ethylphenyl ester
  • 2-Ethylphenyl isothiocyanate
  • o-Ethylphenyl isothiocyanate
  • 2-Ethyl-1-isothiocyanatobenzene

Work with 1-Ethyl-2-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

2-Methylphenyl isothiocyanate614-69-753 % similar 1-Ethoxy-2-isothiocyanatobenzene23163-84-053 % similar 2-Fluorophenyl isothiocyanate38985-64-748 % similar 1,2-Diethylbenzene135-01-348 % similar 1-Naphthyl isothiocyanate551-06-447 % similar 3-Chloro-o-tolyl isothiocyanate19241-35-143 % similar Phenyl isothiocyanate103-72-042 % similar Methyl 2-isothiocyanatobenzoate16024-82-141 % similar

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

Same formula

2-Isothiocyanato-1,3-dimethylbenzene19241-16-8 4-Isothiocyanato-1,2-dimethylbenzene19241-17-9 3-Ethylphenyl isothiocyanate19241-20-4 Phenethyl isothiocyanate2257-09-2 2,6-Dimethylbenzothiazole2941-71-1 (1-Isothiocyanatoethyl)benzene32393-32-1 1-(Isothiocyanatomethyl)-4-methylbenzene3694-46-0 4-(Methylthio)benzeneacetonitrile38746-92-8

Elsewhere

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