5-ethenylthianthren-5-ium tetrafluoroborate

C14H11BF4S2 — CID 167722138

IUPAC5-ethenylthianthren-5-ium tetrafluoroborate
SMILESC=C[S+]1c2ccccc2Sc2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C14H11S2.BF4/c1-2-16-13-9-5-3-7-11(13)15-12-8-4-6-10-14(12)16;2-1(3,4)5/h2-10H,1H2;/q+1;-1
InChIKeyFXHBWPNFHMRFKM-UHFFFAOYSA-N
MW330.18 g/mol
LogP5.63
Rot. Bonds1

About 5-ethenylthianthren-5-ium tetrafluoroborate

5-ethenylthianthren-5-ium tetrafluoroborate (PubChem CID 167722138) has the molecular formula C14H11BF4S2 and a molecular weight of 330.18 g/mol. Its IUPAC name is 5-ethenylthianthren-5-ium tetrafluoroborate.

Molecular Properties

Compound Name5-ethenylthianthren-5-ium tetrafluoroborate
PubChem CID167722138
Molecular FormulaC14H11BF4S2
Molecular Weight330.18 g/mol
Exact Mass330.03
IUPAC Name5-ethenylthianthren-5-ium tetrafluoroborate
SMILESC=C[S+]1c2ccccc2Sc2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C14H11S2.BF4/c1-2-16-13-9-5-3-7-11(13)15-12-8-4-6-10-14(12)16;2-1(3,4)5/h2-10H,1H2;/q+1;-1
InChIKeyFXHBWPNFHMRFKM-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.18
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-ethenylthianthren-5-ium tetrafluoroborate?
The IUPAC name of 5-ethenylthianthren-5-ium tetrafluoroborate (CID 167722138) is 5-ethenylthianthren-5-ium tetrafluoroborate.
What is the SMILES notation for 5-ethenylthianthren-5-ium tetrafluoroborate?
The canonical SMILES for 5-ethenylthianthren-5-ium tetrafluoroborate is C=C[S+]1c2ccccc2Sc2ccccc21.F[B-](F)(F)F.
What is the InChIKey of 5-ethenylthianthren-5-ium tetrafluoroborate?
The InChIKey is FXHBWPNFHMRFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11S2.BF4/c1-2-16-13-9-5-3-7-11(13)15-12-8-4-6-10-14(12)16;2-1(3,4)5/h2-10H,1H2;/q+1;-1.
What are the key properties of 5-ethenylthianthren-5-ium tetrafluoroborate?
5-ethenylthianthren-5-ium tetrafluoroborate has a molecular weight of 330.18 g/mol, XLogP of 5.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenylthianthren-5-ium tetrafluoroborate is sourced from PubChem (CID 167722138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).