5-thianthren-5-ium-5-yl-2,3-dihydro-1-benzofuran tetrafluoroborate

C20H15BF4OS2 — CID 176904559

IUPAC5-thianthren-5-ium-5-yl-2,3-dihydro-1-benzofuran tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc2c(c1)Sc1ccccc1[S+]2c1ccc2c(c1)CCO2
InChIInChI=1S/C20H15OS2.BF4/c1-3-7-19-17(5-1)22-18-6-2-4-8-20(18)23(19)15-9-10-16-14(13-15)11-12-21-16;2-1(3,4)5/h1-10,13H,11-12H2;/q+1;-1
InChIKeyUGIQETZXYCMLFB-UHFFFAOYSA-N
MW422.28 g/mol
LogP6.48
Rot. Bonds1

About 5-thianthren-5-ium-5-yl-2,3-dihydro-1-benzofuran tetrafluoroborate

5-thianthren-5-ium-5-yl-2,3-dihydro-1-benzofuran tetrafluoroborate (PubChem CID 176904559) has the molecular formula C20H15BF4OS2 and a molecular weight of 422.28 g/mol. Its IUPAC name is 5-thianthren-5-ium-5-yl-2,3-dihydro-1-benzofuran tetrafluoroborate.

Molecular Properties

Compound Name5-thianthren-5-ium-5-yl-2,3-dihydro-1-benzofuran tetrafluoroborate
PubChem CID176904559
Molecular FormulaC20H15BF4OS2
Molecular Weight422.28 g/mol
Exact Mass422.06
IUPAC Name5-thianthren-5-ium-5-yl-2,3-dihydro-1-benzofuran tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc2c(c1)Sc1ccccc1[S+]2c1ccc2c(c1)CCO2
InChIInChI=1S/C20H15OS2.BF4/c1-3-7-19-17(5-1)22-18-6-2-4-8-20(18)23(19)15-9-10-16-14(13-15)11-12-21-16;2-1(3,4)5/h1-10,13H,11-12H2;/q+1;-1
InChIKeyUGIQETZXYCMLFB-UHFFFAOYSA-N
XLogP6.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.28
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[7-bicyclo[4.2.0]octa-1,3,5-trienyl(2,3-dihydro-1-benzofuran-5-yl)methyl]hydrazine
CID 105224868
5-methyl-2,3-dihydro-1-benzofuran
CID 12725190
2,3-dihydro-1-benzofuran-5-ylmethylazanium
CID 6932006
5-(trifluoromethyl)-2,3-dihydro-1-benzofuran
CID 83397414
5-isocyano-2,3-dihydro-1-benzofuran
CID 83479252
3-thianthren-5-ium-5-yloxane tetrafluoroborate
CID 177234237
2,3-dihydro-1-benzofuran;ethane
CID 54441538
1-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylethanamine
CID 104542207
5-chloro-6-phenyl-2,3-dihydro-1-benzofuran
CID 12878337
1-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylbutan-1-amine
CID 104542228
5-[(2-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 141276691
(5E)-2-benzylimino-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidin-4-one
CID 137216334

Frequently Asked Questions

What is the IUPAC name of 5-thianthren-5-ium-5-yl-2,3-dihydro-1-benzofuran tetrafluoroborate?
The IUPAC name of 5-thianthren-5-ium-5-yl-2,3-dihydro-1-benzofuran tetrafluoroborate (CID 176904559) is 5-thianthren-5-ium-5-yl-2,3-dihydro-1-benzofuran tetrafluoroborate.
What is the SMILES notation for 5-thianthren-5-ium-5-yl-2,3-dihydro-1-benzofuran tetrafluoroborate?
The canonical SMILES for 5-thianthren-5-ium-5-yl-2,3-dihydro-1-benzofuran tetrafluoroborate is F[B-](F)(F)F.c1ccc2c(c1)Sc1ccccc1[S+]2c1ccc2c(c1)CCO2.
What is the InChIKey of 5-thianthren-5-ium-5-yl-2,3-dihydro-1-benzofuran tetrafluoroborate?
The InChIKey is UGIQETZXYCMLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15OS2.BF4/c1-3-7-19-17(5-1)22-18-6-2-4-8-20(18)23(19)15-9-10-16-14(13-15)11-12-21-16;2-1(3,4)5/h1-10,13H,11-12H2;/q+1;-1.
What are the key properties of 5-thianthren-5-ium-5-yl-2,3-dihydro-1-benzofuran tetrafluoroborate?
5-thianthren-5-ium-5-yl-2,3-dihydro-1-benzofuran tetrafluoroborate has a molecular weight of 422.28 g/mol, XLogP of 6.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thianthren-5-ium-5-yl-2,3-dihydro-1-benzofuran tetrafluoroborate is sourced from PubChem (CID 176904559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).