3,5-Dichlorothioanisole

C₇H₆Cl₂SCAS 68121-46-0193.08 g/mol

Open in Covalent MOL file

Aryl halide Sulfide

Properties

Molecular formula: C₇H₆Cl₂S
Molar mass: 193.08 g/mol
Exact mass: 191.9567 Da
logP: 3.72Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 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

68121-46-0

SMILES

CSC1=CC(=CC(=C1)Cl)Cl

InChIKey

PSSCMQMQOXVMFG-UHFFFAOYSA-N

InChI

InChI=1S/C7H6Cl2S/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.22 (d, J = 1.6 Hz, 2H), 7.18 (t, J = 1.6 Hz, 1H), 2.48 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 140.6, 136.2, 125.2, 124.8, 8.3.

[M + H]+

[M + H]+ Calcd for C7H7Cl2S 192.9640

[M + Na]+

[M + Na]+ Calcd for C7H6Cl2NaS 214.9459

[M − H]−

[M − H]− Calcd for C7H5Cl2S 190.9495

Elemental analysis

Anal. Calcd for C7H6Cl2S: C, 43.54; H, 3.13; S, 16.60.

Weigh it out

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

Names and synonyms

1 name

3,5-Dichlorophenyl methyl sulfide

Work with 3,5-Dichlorothioanisole

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)benzene4867-37-263 % similar Bis(3,5-dichlorophenyl) disulfide137897-99-557 % similar 1-Chloro-4-(methylthio)benzene123-09-157 % similar 1,3,5-Trichlorobenzene108-70-350 % similar 3,5-Dichlorophenyl thioethanol101079-86-141 % similar 1-Fluoro-3-(methylthio)benzene658-28-639 % similar 3,3'-Dichloro diphenyl disulfide19742-92-838 % similar 1,3-Dichloro-5-methoxybenzene33719-74-338 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4-Dichlorobenzenemethanethiol59293-67-3

Elsewhere

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