3-thianthren-5-ium-5-yloxane tetrafluoroborate

C17H17BF4OS2 — CID 177234237

IUPAC3-thianthren-5-ium-5-yloxane tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc2c(c1)Sc1ccccc1[S+]2C1CCCOC1
InChIInChI=1S/C17H17OS2.BF4/c1-3-9-16-14(7-1)19-15-8-2-4-10-17(15)20(16)13-6-5-11-18-12-13;2-1(3,4)5/h1-4,7-10,13H,5-6,11-12H2;/q+1;-1
InChIKeyVJVQKRGYOMWGQK-UHFFFAOYSA-N
MW388.26 g/mol
LogP5.67
Rot. Bonds1

About 3-thianthren-5-ium-5-yloxane tetrafluoroborate

3-thianthren-5-ium-5-yloxane tetrafluoroborate (PubChem CID 177234237) has the molecular formula C17H17BF4OS2 and a molecular weight of 388.26 g/mol. Its IUPAC name is 3-thianthren-5-ium-5-yloxane tetrafluoroborate.

Molecular Properties

Compound Name3-thianthren-5-ium-5-yloxane tetrafluoroborate
PubChem CID177234237
Molecular FormulaC17H17BF4OS2
Molecular Weight388.26 g/mol
Exact Mass388.08
IUPAC Name3-thianthren-5-ium-5-yloxane tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc2c(c1)Sc1ccccc1[S+]2C1CCCOC1
InChIInChI=1S/C17H17OS2.BF4/c1-3-9-16-14(7-1)19-15-8-2-4-10-17(15)20(16)13-6-5-11-18-12-13;2-1(3,4)5/h1-4,7-10,13H,5-6,11-12H2;/q+1;-1
InChIKeyVJVQKRGYOMWGQK-UHFFFAOYSA-N
XLogP5.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.26
LogP ≤ 55.67
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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Frequently Asked Questions

What is the IUPAC name of 3-thianthren-5-ium-5-yloxane tetrafluoroborate?
The IUPAC name of 3-thianthren-5-ium-5-yloxane tetrafluoroborate (CID 177234237) is 3-thianthren-5-ium-5-yloxane tetrafluoroborate.
What is the SMILES notation for 3-thianthren-5-ium-5-yloxane tetrafluoroborate?
The canonical SMILES for 3-thianthren-5-ium-5-yloxane tetrafluoroborate is F[B-](F)(F)F.c1ccc2c(c1)Sc1ccccc1[S+]2C1CCCOC1.
What is the InChIKey of 3-thianthren-5-ium-5-yloxane tetrafluoroborate?
The InChIKey is VJVQKRGYOMWGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17OS2.BF4/c1-3-9-16-14(7-1)19-15-8-2-4-10-17(15)20(16)13-6-5-11-18-12-13;2-1(3,4)5/h1-4,7-10,13H,5-6,11-12H2;/q+1;-1.
What are the key properties of 3-thianthren-5-ium-5-yloxane tetrafluoroborate?
3-thianthren-5-ium-5-yloxane tetrafluoroborate has a molecular weight of 388.26 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thianthren-5-ium-5-yloxane tetrafluoroborate is sourced from PubChem (CID 177234237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).