chempirical

3-Iodothioanisole

C7H7ISCAS 130416-73-8250.10 g/mol

Open in Covalent MOL file
SI
Aryl halideSulfide

Properties

Molecular formula
C7H7IS
Molar mass
250.10 g/mol
Exact mass
249.9313 Da
logP
3.01Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
130416-73-8
SMILES
CSC1=CC(=CC=C1)I
InChIKey
YCGZIDJUDNEVQI-UHFFFAOYSA-N
InChI
InChI=1S/C7H7IS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3

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

Work with 3-Iodothioanisole

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-Diiodobenzene626-00-652 % similar 3-(Methylthio)benzenamine1783-81-952 % similar 3-Bromothioanisole33733-73-252 % similar 3-Methoxythioanisole2388-74-148 % similar Thioanisole100-68-548 % similar 3-(Methylthio)benzeneboronic acid128312-11-847 % similar

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

Elsewhere

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