chempirical

3-(Methylthio)phenyl isocyanate

C8H7NOSCAS 28479-19-8165.21 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
120–121.5 °C (at 10 Torr)
logP
2.38Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
28479-19-8
SMILES
CSc1cccc(N=C=O)c1
InChIKey
BKJABLMNBSVKCV-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NOS/c1-11-8-4-2-3-7(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-3-(methylthio)-
  • Isocyanic acid, m-(methylthio)phenyl ester
  • 1-Isocyanato-3-(methylthio)benzene
  • m-(Methylthio)phenyl isocyanate
  • 3-(Methylmercapto)phenyl isocyanate
  • 1-Isocyanato-3-(methylsulfanyl)benzene
  • 3-(Methylsulfanyl)phenylisocyanate

Work with 3-(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

1,3-Diisocyanatobenzene123-61-561 % similar 3-Methylphenyl isocyanate621-29-455 % similar N-[3-(Methylthio)phenyl]acetamide2524-78-953 % similar 3-Chlorophenyl isocyanate2909-38-852 % similar 3-Fluorophenyl isocyanate404-71-752 % similar Phenyl isocyanate103-71-950 % similar 3-Methoxyphenyl isocyanate18908-07-150 % similar 3-Bromophenyl isocyanate23138-55-850 % similar

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

Same formula

4-(Methylthio)phenyl isocyanate1632-84-4 4-Methoxyphenyl isothiocyanate2284-20-0 6-Methoxybenzothiazole2942-13-4 1-Isothiocyanato-3-methoxybenzene3125-64-2 2H-1,4-Benzothiazin-3(4H)-one5325-20-2

Elsewhere

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