chempirical

3,5-Dimethoxyphenyl isothiocyanate

C9H9NO2SCAS 104968-58-3195.24 g/mol

Open in Covalent MOL file
ONSO
EtherIsothiocyanate

Properties

Molecular formula
C9H9NO2S
Molar mass
195.24 g/mol
Exact mass
195.0354 Da
logP
2.44Crippen estimate
Polar surface area
30.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Identifiers

CAS number
104968-58-3
SMILES
COC1=CC(=CC(=C1)N=C=S)OC
InChIKey
FKUHOOASBHTEQY-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2S/c1-11-8-3-7(10-6-13)4-9(5-8)12-2/h3-5H,1-2H3

Weigh it out

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

Work with 3,5-Dimethoxyphenyl 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-Isothiocyanato-3-methoxybenzene3125-64-268 % similar 4-Methoxyphenyl isothiocyanate2284-20-066 % similar 3,4,5-Trimethoxyphenyl isothiocyanate35967-24-961 % similar 1,3,5-Trimethoxybenzene621-23-850 % similar Bitoscanate4044-65-944 % similar 4-Methoxy-2-nitrophenyl isothiocyanate23165-60-842 % similar 3-Methoxyphenyl isocyanate18908-07-142 % similar 1-Ethoxy-4-isothiocyanatobenzene3460-49-942 % similar

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

Same formula

4-Isothiocyanato-1,2-dimethoxybenzene33904-04-0 Tosmic36635-61-7 2-[(4-Methylphenyl)sulfonyl]acetonitrile5697-44-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook