chempirical

3-Bromothioanisole

C7H7BrSCAS 33733-73-2203.10 g/mol

Open in Covalent MOL file
SBr
Aryl halideSulfide

Properties

Molecular formula
C7H7BrS
Molar mass
203.10 g/mol
Exact mass
201.9452 Da
Density
1.486 g/mL (at 30 °C)
Boiling point
83–85 °C (at 1 Torr)
logP
3.17Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
33733-73-2
SMILES
CSc1cccc(Br)c1
InChIKey
NKYFJZAKUPSUSH-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3

Weigh it out

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

Names and synonyms

11 names
  • Benzene, 1-bromo-3-(methylthio)-
  • Sulfide, m-bromophenyl methyl
  • 1-Bromo-3-(methylthio)benzene
  • m-Bromo(methylthio)benzene
  • m-Bromophenyl methyl sulfide
  • 3-Bromophenyl methyl sulfide
  • m-Bromothioanisole
  • Methyl m-bromophenyl sulfide
  • 1-Bromo-3-(methylsulfanyl)benzene
  • 3-(Methylthio)bromobenzene
  • (3-Bromophenyl)(methyl)sulfane

Work with 3-Bromothioanisole

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-Chloro-3-(methylthio)benzene4867-37-254 % similar 1-Fluoro-3-(methylthio)benzene658-28-654 % similar 1,3-Dibromobenzene108-36-152 % similar 3-Iodothioanisole130416-73-852 % similar 3-(Methylthio)benzenamine1783-81-952 % similar 1-Bromo-3-[(trifluoromethyl)thio]benzene2252-45-152 % similar 3-Methoxythioanisole2388-74-148 % similar Thioanisole100-68-548 % similar

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

Same formula

4-Bromothioanisole104-95-0 2-Bromobenzyl mercaptan143888-85-1 2-Bromothioanisole19614-16-5

Elsewhere

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