chempirical

2-Isopropylphenyl isothiocyanate

C10H11NSCAS 36176-31-5177.26 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C10H11NS
Molar mass
177.26 g/mol
Exact mass
177.0612 Da
logP
3.54Crippen estimate
Polar surface area
12.4 Ų
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
36176-31-5
SMILES
CC(C)C1=CC=CC=C1N=C=S
InChIKey
QQOOMDSEMQHMIR-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NS/c1-8(2)9-5-3-4-6-10(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 2-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

2-Isothiocyanato-1,3-bis(1-methylethyl)benzene25343-70-865 % similar 1-Isocyanato-2-(1-methylethyl)benzene56309-56-963 % similar 2-Methylphenyl isothiocyanate614-69-753 % similar 1-Bromo-2-isothiocyanatobenzene13037-60-050 % similar 2-Isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxybenzene80058-93-150 % similar 1-Ethyl-2-isothiocyanatobenzene19241-19-149 % similar 2-Methoxyphenyl isothiocyanate3288-04-849 % similar 2-Chlorophenyl isothiocyanate2740-81-048 % similar

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

Same formula

3-Phenylpropyl isothiocyanate2627-27-2 2,5,6-Trimethylbenzothiazole5683-41-0 2,4,6-Trimethylphenyl isothiocyanate6095-82-5 2-Ethyl-6-methylphenyl isothiocyanate66609-04-9 4-Isopropylphenyl isothiocyanate89007-45-4

Elsewhere

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