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117976-91-7

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Basic Information
CAS No.: 117976-91-7
Name: Desmethyl rabeprazole thioether
Article Data: 4
Molecular Structure:
Molecular Structure of 117976-91-7 (Desmethyl rabeprazole thioether)
Formula: C17H19N3O2S
Molecular Weight: 329.423
Synonyms: 2-[[[4-(3-Hydroxypropoxy)-3-methyl-2-pyridyl]methyl]thio]-1H-benzimidazole;
Density: 1.32 g/cm3
Boiling Point: 572.5ºC at 760 mmHg
Flash Point: 300.1ºC
PSA: 96.33000
LogP: 3.31980
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Specification

The Desmethyl rabeprazole thioether, with the CAS registry number 117976-91-7, is also known as 1-Propanol, 3-[[2-[(1H-benzimidazol-2-ylthio)methyl]-3-methyl-4-pyridinyl]oxy]-. It belongs to the product category of Rabeprazole. This chemical's molecular formula is C17H19N3O2S and formula weight is 329.42. What's more, its IUPAC name is called 3-[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methylpyridin-4-yl]oxypropan-1-ol.

Physical properties about Desmethyl rabeprazole thioether are: (1)XLogP3-AA: 2.8; (2)H-Bond: Donor: 2; (3)H-Bond: Acceptor: 4; (4)Rotatable: Bond: Count: 7; (5)Exact: Mass: 329.119798; (6)MonoIsotopic: Mass: 329.119798; (7)Topological: Polar: Surface: Area: 96.3; (8)Heavy: Atom: Count: 23; (9)Formal: Charge: 0; (10)Complexity: 361; (11)Isotope: Atom: Count: 0; (12)Defined: Atom: StereoCenter: Count: 0; (13)Undefined: Atom: StereoCenter: Count: 0; (14)Defined: Bond: StereoCenter: Count: 0; (15)Undefined: Bond: StereoCenter: Count: 0; (16)Covalently-Bonded: Unit: Count: 1.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)OCCCO
(2)InChI: InChI=1S/C17H19N3O2S/c1-12-15(18-8-7-16(12)22-10-4-9-21)11-23-17-19-13-5-2-3-6-14(13)20-17/h2-3,5-8,21H,4,9-11H2,1H3,(H,19,20)
(3)InChIKey: WKTPBAPTLLDMKZ-UHFFFAOYSA-N