chempirical

Benzhydryl isothiocyanate

C14H11NSCAS 3550-21-8225.31 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C14H11NS
Molar mass
225.31 g/mol
Exact mass
225.0612 Da
logP
3.88Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

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
3550-21-8
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)N=C=S
InChIKey
WDOSFTZMBFYTED-UHFFFAOYSA-N
InChI
InChI=1S/C14H11NS/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H

Weigh it out

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

Work with Benzhydryl 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

(1-Isothiocyanatoethyl)benzene32393-32-161 % similar Phenyl isothiocyanate103-72-044 % similar Trityl isothiocyanate1726-94-940 % similar Benzyl isothiocyanate622-78-640 % similar Phenethyl isothiocyanate2257-09-239 % similar Chlorodiphenylmethane90-99-338 % similar 3-Phenylpropyl isothiocyanate2627-27-238 % similar Triphenylmethane519-73-338 % similar

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

Same formula

2-Methyl-5-phenylbenzothiazole71215-89-9 1-Cyclopropyl-4-isothiocyanatonaphthalene878671-95-5

Elsewhere

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