chempirical

3-Ethylphenyl isothiocyanate

C9H9NSCAS 19241-20-4163.24 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C9H9NS
Molar mass
163.24 g/mol
Exact mass
163.0456 Da
Boiling point
116 °C (at 7 Torr)
logP
2.98Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
19241-20-4
SMILES
CCc1cccc(N=C=S)c1
InChIKey
FRMFJQIVPNSSPX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NS/c1-2-8-4-3-5-9(6-8)10-7-11/h3-6H,2H2,1H3

Weigh it out

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

Names and synonyms

3 names
  • Benzene, 1-ethyl-3-isothiocyanato-
  • Isothiocyanic acid, m-ethylphenyl ester
  • 1-Ethyl-3-isothiocyanatobenzene

Work with 3-Ethylphenyl isothiocyanate

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

3-Methylphenyl isothiocyanate621-30-756 % similar 3-Chlorophenyl isothiocyanate2392-68-953 % similar 3-Fluorophenyl isothiocyanate404-72-853 % similar 1,3-Diethylbenzene141-93-552 % similar 3-Bromophenyl isothiocyanate2131-59-151 % similar 1-Isothiocyanato-3-methoxybenzene3125-64-251 % similar 3-Isothiocyanatobenzonitrile3125-78-849 % similar Phenyl isothiocyanate103-72-048 % 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 1-Ethyl-2-isothiocyanatobenzene19241-19-1 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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