chempirical

4-(Methylthio)phenyl isocyanate

C8H7NOSCAS 1632-84-4165.21 g/mol

Open in Covalent MOL file
SNO
IsocyanateSulfide

Properties

Molecular formula
C8H7NOS
Molar mass
165.21 g/mol
Exact mass
165.0248 Da
Boiling point
117–118 °C (at 8 Torr)
logP
2.38Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
1632-84-4
SMILES
CSc1ccc(N=C=O)cc1
InChIKey
QNKQBDZVEKZFBN-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NOS/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3

Weigh it out

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

Names and synonyms

7 names
  • Benzene, 1-isocyanato-4-(methylthio)-
  • Isocyanic acid, p-(methylthio)phenyl ester
  • Sulfide, p-isocyanatophenyl methyl
  • 1-Isocyanato-4-(methylthio)benzene
  • p-(Methylthio)phenyl isocyanate
  • (4-Methylsulfanylphenyl)isocyanate
  • 1-Isocyanato-4-methylsulfanylbenzene

Work with 4-(Methylthio)phenyl isocyanate

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

P-Phenylene diisocyanate104-49-463 % similar 4-Methylphenyl isocyanate622-58-255 % similar 4-Chlorophenyl isocyanate104-12-152 % similar Methylene diphenyl diisocyanate101-68-850 % similar Phenyl isocyanate103-71-950 % similar 4-Fluorophenyl isocyanate1195-45-550 % similar 4,4′,4′′-Triphenylmethane triisocyanate2422-91-550 % similar 4-Bromophenyl isocyanate2493-02-950 % similar

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

Same formula

4-Methoxyphenyl isothiocyanate2284-20-0 3-(Methylthio)phenyl isocyanate28479-19-8 6-Methoxybenzothiazole2942-13-4 1-Isothiocyanato-3-methoxybenzene3125-64-2 2H-1,4-Benzothiazin-3(4H)-one5325-20-2

Elsewhere

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