chempirical

1-(Isothiocyanatomethyl)-4-methylbenzene

C9H9NSCAS 3694-46-0163.24 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C9H9NS
Molar mass
163.24 g/mol
Exact mass
163.0456 Da
Boiling point
155 °C (at 17 Torr)
logP
2.60Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
3694-46-0
SMILES
Cc1ccc(CN=C=S)cc1
InChIKey
OAXIUBJXQISJEV-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

6 names
  • Benzene, 1-(isothiocyanatomethyl)-4-methyl-
  • Isothiocyanic acid, p-methylbenzyl ester
  • p-Methylbenzyl isothiocyanate
  • 4-Methylbenzyl isothiocyanate
  • 1-Isothiocyanatomethyl-4-methylbenzene
  • NSC 221231

Work with 1-(Isothiocyanatomethyl)-4-methylbenzene

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-Fluoro-4-(isothiocyanatomethyl)benzene2740-88-760 % similar 1-Chloro-4-(isothiocyanatomethyl)benzene3694-45-960 % similar 1,2-Bis(4-methylphenyl)ethane538-39-646 % similar 1-Chloro-3-(isothiocyanatomethyl)benzene3694-58-446 % similar 2-(Isothiocyanatomethyl)furan4650-60-641 % similar 1-Chloro-2-(isothiocyanatomethyl)benzene18967-44-739 % similar (p-Methylbenzyl)triphenylphosphonium bromide2378-86-138 % similar 3-Methylphenyl isothiocyanate621-30-736 % similar

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

Same formula

2-Isothiocyanato-1,3-dimethylbenzene19241-16-8 4-Isothiocyanato-1,2-dimethylbenzene19241-17-9 1-Ethyl-2-isothiocyanatobenzene19241-19-1 3-Ethylphenyl isothiocyanate19241-20-4 Phenethyl isothiocyanate2257-09-2 2,6-Dimethylbenzothiazole2941-71-1 (1-Isothiocyanatoethyl)benzene32393-32-1 4-(Methylthio)benzeneacetonitrile38746-92-8

Elsewhere

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