ethyl-(4-phenyldithiol-3-ylidene)oxidanium tetrafluoroborate

C11H11BF4OS2 — CID 134908773

IUPACethyl-(4-phenyldithiol-3-ylidene)oxidanium tetrafluoroborate
SMILESCC/[O+]=c1\sscc1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C11H11OS2.BF4/c1-2-12-11-10(8-13-14-11)9-6-4-3-5-7-9;2-1(3,4)5/h3-8H,2H2,1H3;/q+1;-1
InChIKeySLNALZMYQHYXQO-UHFFFAOYSA-N
MW310.15 g/mol
LogP4.69
Rot. Bonds2

About ethyl-(4-phenyldithiol-3-ylidene)oxidanium tetrafluoroborate

ethyl-(4-phenyldithiol-3-ylidene)oxidanium tetrafluoroborate (PubChem CID 134908773) has the molecular formula C11H11BF4OS2 and a molecular weight of 310.15 g/mol. Its IUPAC name is ethyl-(4-phenyldithiol-3-ylidene)oxidanium tetrafluoroborate.

Molecular Properties

Compound Nameethyl-(4-phenyldithiol-3-ylidene)oxidanium tetrafluoroborate
PubChem CID134908773
Molecular FormulaC11H11BF4OS2
Molecular Weight310.15 g/mol
Exact Mass310.03
IUPAC Nameethyl-(4-phenyldithiol-3-ylidene)oxidanium tetrafluoroborate
SMILESCC/[O+]=c1\sscc1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C11H11OS2.BF4/c1-2-12-11-10(8-13-14-11)9-6-4-3-5-7-9;2-1(3,4)5/h3-8H,2H2,1H3;/q+1;-1
InChIKeySLNALZMYQHYXQO-UHFFFAOYSA-N
XLogP4.69
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 54.69
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 ethyl-(4-phenyldithiol-3-ylidene)oxidanium tetrafluoroborate?
The IUPAC name of ethyl-(4-phenyldithiol-3-ylidene)oxidanium tetrafluoroborate (CID 134908773) is ethyl-(4-phenyldithiol-3-ylidene)oxidanium tetrafluoroborate.
What is the SMILES notation for ethyl-(4-phenyldithiol-3-ylidene)oxidanium tetrafluoroborate?
The canonical SMILES for ethyl-(4-phenyldithiol-3-ylidene)oxidanium tetrafluoroborate is CC/[O+]=c1\sscc1-c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of ethyl-(4-phenyldithiol-3-ylidene)oxidanium tetrafluoroborate?
The InChIKey is SLNALZMYQHYXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11OS2.BF4/c1-2-12-11-10(8-13-14-11)9-6-4-3-5-7-9;2-1(3,4)5/h3-8H,2H2,1H3;/q+1;-1.
What are the key properties of ethyl-(4-phenyldithiol-3-ylidene)oxidanium tetrafluoroborate?
ethyl-(4-phenyldithiol-3-ylidene)oxidanium tetrafluoroborate has a molecular weight of 310.15 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(4-phenyldithiol-3-ylidene)oxidanium tetrafluoroborate is sourced from PubChem (CID 134908773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).