4-Isothiocyanato-1,2-dimethoxybenzene

C₉H₉NO₂SCAS 33904-04-0195.24 g/mol

Open in Covalent MOL file

Ether Isothiocyanate

Properties

Molecular formula: C₉H₉NO₂S
Molar mass: 195.24 g/mol
Exact mass: 195.0354 Da
logP: 2.44Crippen estimate
Polar surface area: 30.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Identifiers

CAS number

33904-04-0

SMILES

COc1ccc(N=C=S)cc1OC

InChIKey

LHPZZVZPOZPDDB-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO2S/c1-11-8-4-3-7(10-6-13)5-9(8)12-2/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

2 names

Benzene, 4-isothiocyanato-1,2-dimethoxy-
3,4-Dimethoxyphenyl isothiocyanate

Work with 4-Isothiocyanato-1,2-dimethoxybenzene

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

3,4,5-Trimethoxyphenyl isothiocyanate35967-24-966 % similar 4-Methoxyphenyl isothiocyanate2284-20-059 % similar 3,4-Methylenedioxyphenyl isothiocyanate113504-93-159 % similar 1-Isothiocyanato-3-methoxybenzene3125-64-257 % similar 3,4-Difluorophenyl isothiocyanate113028-75-450 % similar 4-Isothiocyanato-1,2-dimethylbenzene19241-17-950 % similar Bitoscanate4044-65-950 % similar 1,2-Dichloro-4-isothiocyanatobenzene6590-94-946 % similar

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

Same formula

3,5-Dimethoxyphenyl isothiocyanate104968-58-3 Tosmic36635-61-7 2-[(4-Methylphenyl)sulfonyl]acetonitrile5697-44-9

Elsewhere

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