3,4,5-Trimethoxyphenyl isothiocyanate

C₁₀H₁₁NO₃SCAS 35967-24-9225.26 g/mol

Open in Covalent MOL file

Ether Isothiocyanate

Properties

Molecular formula: C₁₀H₁₁NO₃S
Molar mass: 225.26 g/mol
Exact mass: 225.0460 Da
logP: 2.45Crippen estimate
Polar surface area: 40.0 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 4

Identifiers

CAS number

35967-24-9

SMILES

COc1cc(N=C=S)cc(OC)c1OC

InChIKey

AFWKAIYTSPWWCA-UHFFFAOYSA-N

InChI

InChI=1S/C10H11NO3S/c1-12-8-4-7(11-6-15)5-9(13-2)10(8)14-3/h4-5H,1-3H3

Weigh it out

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

Names and synonyms

2 names

Benzene, 5-isothiocyanato-1,2,3-trimethoxy-
5-Isothiocyanato-1,2,3-trimethoxybenzene

Work with 3,4,5-Trimethoxyphenyl 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-Isothiocyanato-1,2-dimethoxybenzene33904-04-066 % similar 3,5-Dimethoxyphenyl isothiocyanate104968-58-361 % similar 4-Methoxyphenyl isothiocyanate2284-20-052 % similar 1-Isothiocyanato-3-methoxybenzene3125-64-250 % similar 3,4,5-Trimethoxytoluene6443-69-245 % similar 3,4,5-Trimethoxybenzonitrile1885-35-444 % similar 3,4,5-Trimethoxyaniline24313-88-044 % similar 1-Bromo-3,4,5-trimethoxybenzene2675-79-844 % similar

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

Elsewhere

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