1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate

C20H15BF4OS2 — CID 138961660

IUPAC1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate
SMILESCC(=O)c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.F[B-](F)(F)F
InChIInChI=1S/C20H15OS2.BF4/c1-14(21)15-10-12-16(13-11-15)23-19-8-4-2-6-17(19)22-18-7-3-5-9-20(18)23;2-1(3,4)5/h2-13H,1H3;/q+1;-1
InChIKeyUSWYXTCSHDJJPW-UHFFFAOYSA-N
MW422.28 g/mol
LogP6.75
Rot. Bonds2

About 1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate

1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate (PubChem CID 138961660) has the molecular formula C20H15BF4OS2 and a molecular weight of 422.28 g/mol. Its IUPAC name is 1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate.

Molecular Properties

Compound Name1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate
PubChem CID138961660
Molecular FormulaC20H15BF4OS2
Molecular Weight422.28 g/mol
Exact Mass422.06
IUPAC Name1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate
SMILESCC(=O)c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.F[B-](F)(F)F
InChIInChI=1S/C20H15OS2.BF4/c1-14(21)15-10-12-16(13-11-15)23-19-8-4-2-6-17(19)22-18-7-3-5-9-20(18)23;2-1(3,4)5/h2-13H,1H3;/q+1;-1
InChIKeyUSWYXTCSHDJJPW-UHFFFAOYSA-N
XLogP6.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.28
LogP ≤ 56.75
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'}

Analyze 1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-phenylthianthren-5-ium tetrafluoroborate
CID 14198292
5-thianthren-5-ium-5-yl-2,3-dihydro-1-benzofuran tetrafluoroborate
CID 176904559
1-(4-phenothiazin-10-ylphenyl)ethanone
CID 86206499
2-fluoro-6-(4-thianthren-5-ium-5-ylphenoxy)benzonitrile tetrafluoroborate
CID 138961717
ethane;1-phenylethanone;propan-2-one
CID 91456675
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
1-[4-[2-[4-[2-(4-acetylphenyl)phenyl]phenyl]phenyl]phenyl]ethanone
CID 25259117
ethane;1-(4-phenylphenyl)ethanone
CID 123256888
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-chloro-5-phenylthianthren-5-ium hexafluorophosphate
CID 71301098
2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 88725230
formaldehyde;1-(4-phenylphenyl)ethanone
CID 70138371

Frequently Asked Questions

What is the IUPAC name of 1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate?
The IUPAC name of 1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate (CID 138961660) is 1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate.
What is the SMILES notation for 1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate?
The canonical SMILES for 1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate is CC(=O)c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.F[B-](F)(F)F.
What is the InChIKey of 1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate?
The InChIKey is USWYXTCSHDJJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15OS2.BF4/c1-14(21)15-10-12-16(13-11-15)23-19-8-4-2-6-17(19)22-18-7-3-5-9-20(18)23;2-1(3,4)5/h2-13H,1H3;/q+1;-1.
What are the key properties of 1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate?
1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate has a molecular weight of 422.28 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate is sourced from PubChem (CID 138961660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).