5-(1,1,2,2-tetrafluoroethoxy)-1,3-dihydrobenzimidazole-2-thione

C9H6F4N2OS — CID 15163467

IUPAC5-(1,1,2,2-tetrafluoroethoxy)-1,3-dihydrobenzimidazole-2-thione
SMILESFC(F)C(F)(F)Oc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C9H6F4N2OS/c10-7(11)9(12,13)16-4-1-2-5-6(3-4)15-8(17)14-5/h1-3,7H,(H2,14,15,17)
InChIKeyUIUCDMJOXYLFHF-UHFFFAOYSA-N
MW266.22 g/mol
LogP3.46
Rot. Bonds3

About 5-(1,1,2,2-tetrafluoroethoxy)-1,3-dihydrobenzimidazole-2-thione

5-(1,1,2,2-tetrafluoroethoxy)-1,3-dihydrobenzimidazole-2-thione (PubChem CID 15163467) has the molecular formula C9H6F4N2OS and a molecular weight of 266.22 g/mol. Its IUPAC name is 5-(1,1,2,2-tetrafluoroethoxy)-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-(1,1,2,2-tetrafluoroethoxy)-1,3-dihydrobenzimidazole-2-thione
PubChem CID15163467
Molecular FormulaC9H6F4N2OS
Molecular Weight266.22 g/mol
Exact Mass266.01
IUPAC Name5-(1,1,2,2-tetrafluoroethoxy)-1,3-dihydrobenzimidazole-2-thione
SMILESFC(F)C(F)(F)Oc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C9H6F4N2OS/c10-7(11)9(12,13)16-4-1-2-5-6(3-4)15-8(17)14-5/h1-3,7H,(H2,14,15,17)
InChIKeyUIUCDMJOXYLFHF-UHFFFAOYSA-N
XLogP3.46
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2-tetrafluoroethoxy)-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-(1,1,2,2-tetrafluoroethoxy)-1,3-dihydrobenzimidazole-2-thione (CID 15163467) is 5-(1,1,2,2-tetrafluoroethoxy)-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-(1,1,2,2-tetrafluoroethoxy)-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-(1,1,2,2-tetrafluoroethoxy)-1,3-dihydrobenzimidazole-2-thione is FC(F)C(F)(F)Oc1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of 5-(1,1,2,2-tetrafluoroethoxy)-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is UIUCDMJOXYLFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4N2OS/c10-7(11)9(12,13)16-4-1-2-5-6(3-4)15-8(17)14-5/h1-3,7H,(H2,14,15,17).
What are the key properties of 5-(1,1,2,2-tetrafluoroethoxy)-1,3-dihydrobenzimidazole-2-thione?
5-(1,1,2,2-tetrafluoroethoxy)-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 266.22 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2-tetrafluoroethoxy)-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 15163467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).