4-Isopropylphenyl isothiocyanate

C₁₀H₁₁NSCAS 89007-45-4177.26 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₁NS
Molar mass: 177.26 g/mol
Exact mass: 177.0612 Da
logP: 3.54Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

89007-45-4

SMILES

CC(C)C1=CC=C(C=C1)N=C=S

InChIKey

SNWJJTIJIDXIHL-UHFFFAOYSA-N

InChI

InChI=1S/C10H11NS/c1-8(2)9-3-5-10(6-4-9)11-7-12/h3-6,8H,1-2H3

Weigh it out

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

Work with 4-Isopropylphenyl 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

Bitoscanate4044-65-963 % similar 4-Isopropylphenyl isocyanate31027-31-360 % similar p-Tolyl isothiocyanate622-59-355 % similar 1,4-Diisopropylbenzene100-18-550 % similar Phenyl isothiocyanate103-72-050 % similar 4-Isothiocyanatobenzenamine15191-25-050 % similar 4-Fluorophenyl isothiocyanate1544-68-950 % similar 4-Ethylphenyl isothiocyanate18856-63-850 % similar

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

Same formula

3-Phenylpropyl isothiocyanate2627-27-2 2-Isopropylphenyl isothiocyanate36176-31-5 2,5,6-Trimethylbenzothiazole5683-41-0 2,4,6-Trimethylphenyl isothiocyanate6095-82-5 2-Ethyl-6-methylphenyl isothiocyanate66609-04-9

Elsewhere

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