3,4-Dimethoxyphenethyl isothiocyanate

C₁₁H₁₃NO₂SCAS 21714-25-0223.29 g/mol

Open in Covalent MOL file

Ether Isothiocyanate

Properties

Molecular formula: C₁₁H₁₃NO₂S
Molar mass: 223.29 g/mol
Exact mass: 223.0667 Da
logP: 2.35Crippen estimate
Polar surface area: 30.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 5

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

21714-25-0

SMILES

COC1=C(C=C(C=C1)CCN=C=S)OC

InChIKey

GHYFLDWHIVKQLS-UHFFFAOYSA-N

InChI

InChI=1S/C11H13NO2S/c1-13-10-4-3-9(5-6-12-8-15)7-11(10)14-2/h3-4,7H,5-6H2,1-2H3

Weigh it out

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

Work with 3,4-Dimethoxyphenethyl 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

3,4-Dimethoxybenzyl isothiocyanate14596-50-072 % similar 3,4-Dimethoxyphenethylamine120-20-757 % similar 2-(3,4-Dimethoxyphenyl)ethanol7417-21-253 % similar 4-Isothiocyanato-1,2-dimethoxybenzene33904-04-051 % similar 2-(4-Chlorophenethyl) isothicyanate17608-10-550 % similar Phenethyl isothiocyanate2257-09-250 % similar N-Methylhomoveratrylamine3490-06-050 % similar 4-Methoxybenzyl isothiocyanate3694-57-348 % similar

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

Same formula

N-Tosyl-2,5-dihydropyrrole16851-72-2

Elsewhere

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