Lansoprazole sulfide

C₁₆H₁₄F₃N₃OSCAS 103577-40-8353.36 g/mol

Open in Covalent MOL file

Alkyl halide Ether Sulfide

Properties

Molecular formula: C₁₆H₁₄F₃N₃OS
Molar mass: 353.36 g/mol
Exact mass: 353.0810 Da
Melting point: 111–116 °C
logP: 4.50Crippen estimate
Polar surface area: 50.8 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 5

Hazards

Warning

H302 Harmful if swallowed14.3% of notifiers
H315 Causes skin irritation35.7% of notifiers
H319 Causes serious eye irritation42.9% of notifiers
H335 May cause respiratory irritation28.6% of notifiers

Aggregated from 14 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

103577-40-8

SMILES

Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1

InChIKey

CCHLMSUZHFPSFC-UHFFFAOYSA-N

InChI

InChI=1S/C16H14F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)

Weigh it out

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

Names and synonyms

10 names

1H-Benzimidazole, 2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]thio]-
2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]thio]-1H-benzimidazole
AG 1777
H 225/18
K 1252
2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]thio]-1H-benzimidazole
2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]thio]benzimidazole
2-[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]thio]-1H-benzimidazole
2-[[(3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl]thio]-1H-benzo[d]imidazole
2-[[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl]-1H-benzimidazole

Work with Lansoprazole sulfide

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

Rabeprazole-thioether117977-21-668 % similar Lansoprazole103577-45-366 % similar (+)-Lansoprazole138530-94-666 % similar Lansoprazole sulfone131926-99-363 % similar 3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinemethanol103577-66-852 % similar 2-(Chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine128430-66-052 % similar 2-(Chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine hydrochloride127337-60-449 % similar 2-Hydroxymethyl-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine hydrochloride253345-80-149 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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