chempirical

2-Ethyl-6-methylphenyl isothiocyanate

C10H11NSCAS 66609-04-9177.26 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C10H11NS
Molar mass
177.26 g/mol
Exact mass
177.0612 Da
logP
3.29Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
66609-04-9
SMILES
CCC1=CC=CC(=C1N=C=S)C
InChIKey
IPCSOFYQRXYMDN-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NS/c1-3-9-6-4-5-8(2)10(9)11-7-12/h4-6H,3H2,1-2H3

Weigh it out

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

Work with 2-Ethyl-6-methylphenyl 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

2-Isothiocyanato-1,3-dimethylbenzene19241-16-868 % similar 2-Ethyl-6-methylphenyl isocyanate75746-71-367 % similar 2-Chloro-6-methylphenyl isothiocyanate19241-34-058 % similar 1-Ethyl-2-isothiocyanatobenzene19241-19-156 % similar 1-Ethyl-2-methylbenzene611-14-348 % similar 2,3-Dimethylphenyl isothiocyanate1539-20-447 % similar 2-Ethyl-6-methylaniline24549-06-247 % similar 2-Methylphenyl isothiocyanate614-69-747 % similar

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

Same formula

3-Phenylpropyl isothiocyanate2627-27-2 2-Isopropylphenyl isothiocyanate36176-31-5 2,5,6-Trimethylbenzothiazole5683-41-0 2,4,6-Trimethylphenyl isothiocyanate6095-82-5 4-Isopropylphenyl isothiocyanate89007-45-4

Elsewhere

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