6-Chlorothiochroman-4-one

C₉H₇ClOSCAS 13735-12-1198.66 g/mol

Open in Covalent MOL file

Aryl halide Ketone Sulfide

Properties

Molecular formula: C₉H₇ClOS
Molar mass: 198.66 g/mol
Exact mass: 197.9906 Da
logP: 3.02Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation11.4% of notifiers
H317 May cause an allergic skin reaction88.6% of notifiers
H319 Causes serious eye irritation11.4% of notifiers
H335 May cause respiratory irritation11.4% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

13735-12-1

SMILES

C1CSC2=C(C1=O)C=C(C=C2)Cl

InChIKey

OKHUUKHZUNKSQA-UHFFFAOYSA-N

InChI

InChI=1S/C9H7ClOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2

Weigh it out

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

Work with 6-Chlorothiochroman-4-one

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

6-Fluoro-2,3-dihydro-4H-1-benzothiopyran-4-one21243-18-562 % similar 6-Chloro-1-indanone14548-38-054 % similar 7-Chloro-1,2,3,4-tetrahydronaphthalen-1-one26673-32-551 % similar 6-Chlorochroman-4-one37674-72-950 % similar 5-Chloro-1-indanone42348-86-750 % similar 7-Chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one160129-45-348 % similar 6-Chloro-1-tetralone26673-31-448 % similar 2',4'-Dichlorobutyrophenone66353-47-745 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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