CAS 1216682-38-0

1 2D Structure

CAS 1216682-38-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,5,6,7-tetradeuterio-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl]-1H-benzimidazole

2.1.2 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)/i2D,3D,4D,5D

2.1.3 InChI Key

CCHLMSUZHFPSFC-QFFDRWTDSA-N

2.1.4 Canonical SMILES

CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)OCC(F)(F)F

2.1.5 Isomeric SMILES

[2H]C1=C(C(=C2C(=C1[2H])NC(=N2)SCC3=NC=CC(=C3C)OCC(F)(F)F)[2H])[2H]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1216682-38-0

2. Lansoprazole Sulfide D4

3. Lansoprazolesulfide-d4

4. 2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]thio]-1h-benzimidazole-d4

5. 4,5,6,7-tetradeuterio-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl]-1h-benzimidazole

6. Ag 1777-d4

7. Dtxsid70662053

8. Hy-w013186s

9. Akos037652750

10. Es-2514

11. Cs-0112670

12. 2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)(4,5,6,7-~2~h_4_)-1h-benzimidazole

2.3 Create Date

2010-03-29

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₄F₃N₃OS
Molecular Weight	357.4 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	357.10607472 g/mol
Monoisotopic Mass	357.10607472 g/mol
Topological Polar Surface Area	76.1 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	413
Isotope Atom Count	4
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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