1-Iodo-4-(methylsulfanyl)benzene

C₇H₇ISCAS 35371-03-0250.10 g/mol

Open in Covalent MOL file

Aryl halide Sulfide

Properties

Molecular formula: C₇H₇IS
Molar mass: 250.10 g/mol
Exact mass: 249.9313 Da
logP: 3.01Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

35371-03-0

SMILES

CSC1=CC=C(C=C1)I

InChIKey

VGQFOKHFPSTYJY-UHFFFAOYSA-N

InChI

InChI=1S/C7H7IS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3

Weigh it out

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

Names and synonyms

1 names

4-Iodothioanisole

Work with 1-Iodo-4-(methylsulfanyl)benzene

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

Methyl p-tolyl sulfide623-13-252 % similar Thioanisole100-68-550 % similar 4-Bromothioanisole104-95-050 % similar 4-(Methylthio)aniline104-96-150 % similar 4-(Methylthio)phenol1073-72-950 % similar 4-(Methylthio)benzenethiol1122-97-050 % similar 1-Chloro-4-(methylthio)benzene123-09-150 % similar 4-Fluorophenyl methyl sulfide371-15-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Iodothioanisole130416-73-8 1-Iodo-2-methylsulfanylbenzene33775-94-9

Elsewhere

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