1-Iodo-2-methylsulfanylbenzene

C₇H₇ISCAS 33775-94-9250.10 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

H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

33775-94-9

SMILES

CSC1=CC=CC=C1I

InChIKey

YENHZHSFWAPGIR-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

2-Iodothioanisole

Work with 1-Iodo-2-methylsulfanylbenzene

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

2-Bromothioanisole19614-16-550 % similar 2-(Methylthio)phenol1073-29-648 % similar 2-Chlorophenyl methyl sulfide17733-22-148 % similar 2-(Methylthio)aniline2987-53-348 % similar 2-Fluorothioanisole655-20-948 % similar 1,2-Diiodobenzene615-42-948 % similar 2-Methoxythioanisole2388-73-045 % similar 2-(Methylthio)benzonitrile6609-54-745 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Iodothioanisole130416-73-8 1-Iodo-4-(methylsulfanyl)benzene35371-03-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook