chempirical

2-Isothiocyanato-1,3-bis(1-methylethyl)benzene

C13H17NSCAS 25343-70-8219.35 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C13H17NS
Molar mass
219.35 g/mol
Exact mass
219.1082 Da
logP
4.67Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
25343-70-8
SMILES
CC(C)c1cccc(C(C)C)c1N=C=S
InChIKey
HZGOUCYIYIFQHX-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NS/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-7,9-10H,1-4H3

Weigh it out

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

Names and synonyms

6 names
  • Benzene, 2-isothiocyanato-1,3-bis(1-methylethyl)-
  • Isothiocyanic acid, 2,6-diisopropylphenyl ester
  • 2,6-Diisopropylphenyl isothiocyanate
  • 1,3-Diisopropyl-2-isothiocyanatobenzene
  • 2-Isothiocyanato-1,3-bis(propan-2-yl)benzene
  • 2-Isothiocyanato-1,3-di(propan-2-yl)benzene

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

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

Bis(2,6-diisopropylphenyl)carbodiimide2162-74-568 % similar 2-Isocyanato-1,3-bis(1-methylethyl)benzene28178-42-961 % similar 2-Isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxybenzene80058-93-159 % similar 2-Isothiocyanato-1,3-dimethylbenzene19241-16-852 % similar 2,6-Dichlorophenyl isothiocyanate6590-95-048 % similar Propofol2078-54-847 % similar 2,6-Diisopropylaniline24544-04-542 % similar 1-Isocyanato-2-(1-methylethyl)benzene56309-56-942 % similar

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

Elsewhere

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