2-Isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxybenzene

C₁₉H₂₁NOSCAS 80058-93-1311.44 g/mol

Open in Covalent MOL file

Ether Isothiocyanate

Properties

Molecular formula: C₁₉H₂₁NOS
Molar mass: 311.44 g/mol
Exact mass: 311.1344 Da
logP: 6.46Crippen estimate
Polar surface area: 21.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 5

Identifiers

CAS number

80058-93-1

SMILES

CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1N=C=S

InChIKey

ZZNJNNXQRSAGSP-UHFFFAOYSA-N

InChI

InChI=1S/C19H21NOS/c1-13(2)17-10-16(21-15-8-6-5-7-9-15)11-18(14(3)4)19(17)20-12-22/h5-11,13-14H,1-4H3

Weigh it out

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

Names and synonyms

2 names

Benzene, 2-isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxy-
1,3-Diisopropyl-2-isothiocyanato-5-phenoxybenzene

Work with 2-Isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxybenzene

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

2-Isothiocyanato-1,3-bis(1-methylethyl)benzene25343-70-859 % similar 1-Isothiocyanato-4-phenoxybenzene3529-87-151 % similar Diafenthiuron80060-09-949 % similar Bis(2,6-diisopropylphenyl)carbodiimide2162-74-540 % similar 1-Isothiocyanato-3-methoxybenzene3125-64-238 % similar 2,6-Dichlorophenyl isothiocyanate6590-95-038 % similar 2-Isocyanato-1,3-bis(1-methylethyl)benzene28178-42-937 % similar Phenyl isothiocyanate103-72-037 % similar

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

Same formula

(S)-(+)-N,N-Dimethyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine132335-46-7

Elsewhere

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