chempirical

4-Ethylphenyl isothiocyanate

C9H9NSCAS 18856-63-8163.24 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
18856-63-8
SMILES
CCC1=CC=C(C=C1)N=C=S
InChIKey
XXLWCGRHJFEMQH-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NS/c1-2-8-3-5-9(6-4-8)10-7-11/h3-6H,2H2,1H3

Weigh it out

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

Work with 4-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

1-Butyl-4-isothiocyanatobenzene23165-44-865 % similar Bitoscanate4044-65-963 % similar P-Tolyl isothiocyanate622-59-355 % similar 1-Ethoxy-4-isothiocyanatobenzene3460-49-955 % similar Phenyl isothiocyanate103-72-050 % similar 4-Isothiocyanatobenzenamine15191-25-050 % similar 4-Fluorophenyl isothiocyanate1544-68-950 % similar 1-(1,1-Dimethylethyl)-4-isothiocyanatobenzene19241-24-850 % similar

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

Same formula

2,3-Dimethylphenyl isothiocyanate1539-20-4 2,5-Dimethylphenyl isothiocyanate19241-15-7 2-Isothiocyanato-1,3-dimethylbenzene19241-16-8 4-Isothiocyanato-1,2-dimethylbenzene19241-17-9 1-Ethyl-2-isothiocyanatobenzene19241-19-1 3-Ethylphenyl isothiocyanate19241-20-4 Phenethyl isothiocyanate2257-09-2 2,6-Dimethylbenzothiazole2941-71-1

Elsewhere

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