1-(4-phenyl-1,3-dithiol-2-ylidene)piperidin-1-ium tetrafluoroborate

C14H16BF4NS2 — CID 134908737

IUPAC1-(4-phenyl-1,3-dithiol-2-ylidene)piperidin-1-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-c2csc(=[N+]3CCCCC3)s2)cc1
InChIInChI=1S/C14H16NS2.BF4/c1-3-7-12(8-4-1)13-11-16-14(17-13)15-9-5-2-6-10-15;2-1(3,4)5/h1,3-4,7-8,11H,2,5-6,9-10H2;/q+1;-1
InChIKeyAYFOTAOAIJARFU-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.73
Rot. Bonds1

About 1-(4-phenyl-1,3-dithiol-2-ylidene)piperidin-1-ium tetrafluoroborate

1-(4-phenyl-1,3-dithiol-2-ylidene)piperidin-1-ium tetrafluoroborate (PubChem CID 134908737) has the molecular formula C14H16BF4NS2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 1-(4-phenyl-1,3-dithiol-2-ylidene)piperidin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-(4-phenyl-1,3-dithiol-2-ylidene)piperidin-1-ium tetrafluoroborate
PubChem CID134908737
Molecular FormulaC14H16BF4NS2
Molecular Weight349.23 g/mol
Exact Mass349.08
IUPAC Name1-(4-phenyl-1,3-dithiol-2-ylidene)piperidin-1-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-c2csc(=[N+]3CCCCC3)s2)cc1
InChIInChI=1S/C14H16NS2.BF4/c1-3-7-12(8-4-1)13-11-16-14(17-13)15-9-5-2-6-10-15;2-1(3,4)5/h1,3-4,7-8,11H,2,5-6,9-10H2;/q+1;-1
InChIKeyAYFOTAOAIJARFU-UHFFFAOYSA-N
XLogP4.73
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyl-1,3-dithiol-2-ylidene)piperidin-1-ium tetrafluoroborate?
The IUPAC name of 1-(4-phenyl-1,3-dithiol-2-ylidene)piperidin-1-ium tetrafluoroborate (CID 134908737) is 1-(4-phenyl-1,3-dithiol-2-ylidene)piperidin-1-ium tetrafluoroborate.
What is the SMILES notation for 1-(4-phenyl-1,3-dithiol-2-ylidene)piperidin-1-ium tetrafluoroborate?
The canonical SMILES for 1-(4-phenyl-1,3-dithiol-2-ylidene)piperidin-1-ium tetrafluoroborate is F[B-](F)(F)F.c1ccc(-c2csc(=[N+]3CCCCC3)s2)cc1.
What is the InChIKey of 1-(4-phenyl-1,3-dithiol-2-ylidene)piperidin-1-ium tetrafluoroborate?
The InChIKey is AYFOTAOAIJARFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NS2.BF4/c1-3-7-12(8-4-1)13-11-16-14(17-13)15-9-5-2-6-10-15;2-1(3,4)5/h1,3-4,7-8,11H,2,5-6,9-10H2;/q+1;-1.
What are the key properties of 1-(4-phenyl-1,3-dithiol-2-ylidene)piperidin-1-ium tetrafluoroborate?
1-(4-phenyl-1,3-dithiol-2-ylidene)piperidin-1-ium tetrafluoroborate has a molecular weight of 349.23 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyl-1,3-dithiol-2-ylidene)piperidin-1-ium tetrafluoroborate is sourced from PubChem (CID 134908737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).