sodium 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide

C16H13F3N3NaO2S — CID 12044540

IUPACsodium 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[n-]1.[Na+]
InChIInChI=1S/C16H13F3N3O2S.Na/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15;/h2-7H,8-9H2,1H3;/q-1;+1
InChIKeyOTGPYEHFRKGRIZ-UHFFFAOYSA-N
MW391.35 g/mol
LogP0.15
Rot. Bonds5

About sodium 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide

sodium 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide (PubChem CID 12044540) has the molecular formula C16H13F3N3NaO2S and a molecular weight of 391.35 g/mol. Its IUPAC name is sodium 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide.

Molecular Properties

Compound Namesodium 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
PubChem CID12044540
Molecular FormulaC16H13F3N3NaO2S
Molecular Weight391.35 g/mol
Exact Mass391.06
IUPAC Namesodium 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[n-]1.[Na+]
InChIInChI=1S/C16H13F3N3O2S.Na/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15;/h2-7H,8-9H2,1H3;/q-1;+1
InChIKeyOTGPYEHFRKGRIZ-UHFFFAOYSA-N
XLogP0.15
TPSA66.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The IUPAC name of sodium 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide (CID 12044540) is sodium 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide.
What is the SMILES notation for sodium 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The canonical SMILES for sodium 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide is Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[n-]1.[Na+].
What is the InChIKey of sodium 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The InChIKey is OTGPYEHFRKGRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N3O2S.Na/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15;/h2-7H,8-9H2,1H3;/q-1;+1.
What are the key properties of sodium 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
sodium 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide has a molecular weight of 391.35 g/mol, XLogP of 0.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide is sourced from PubChem (CID 12044540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).