3,4-Dimethoxybenzyl isothiocyanate

C₁₀H₁₁NO₂SCAS 14596-50-0209.26 g/mol

Open in Covalent MOL file

Ether Isothiocyanate

Properties

Molecular formula: C₁₀H₁₁NO₂S
Molar mass: 209.26 g/mol
Exact mass: 209.0510 Da
logP: 2.31Crippen estimate
Polar surface area: 30.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Identifiers

CAS number

14596-50-0

SMILES

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

InChIKey

MTKPIGBIMQONMN-UHFFFAOYSA-N

InChI

InChI=1S/C10H11NO2S/c1-12-9-4-3-8(6-11-7-14)5-10(9)13-2/h3-5H,6H2,1-2H3

Weigh it out

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

Names and synonyms

1 names

4-(Isothiocyanatomethyl)-1,2-dimethoxybenzene

Work with 3,4-Dimethoxybenzyl 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

4-Methoxybenzyl isothiocyanate3694-57-363 % similar 4-Isothiocyanato-1,2-dimethoxybenzene33904-04-054 % similar 1-(Isothiocyanatomethyl)-4-methylbenzene3694-46-050 % similar Veratrylamine5763-61-150 % similar Veratryl chloride7306-46-950 % similar Veratrole alcohol93-03-850 % similar 3,4-Dimethoxybenzeneacetonitrile93-17-450 % similar 3,4-Dimethoxyphenethylamine120-20-747 % similar

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

Same formula

2-Phenylthiazolidine-4-carboxylic acid42607-21-6

Elsewhere

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