dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium tetrafluoroborate

C11H12BF4NOS — CID 135050099

IUPACdimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium tetrafluoroborate
SMILESC[N+](C)=c1oc(-c2ccccc2)cs1.F[B-](F)(F)F
InChIInChI=1S/C11H12NOS.BF4/c1-12(2)11-13-10(8-14-11)9-6-4-3-5-7-9;2-1(3,4)5/h3-8H,1-2H3;/q+1;-1
InChIKeyAAKJXSIZCLHIDS-UHFFFAOYSA-N
MW293.09 g/mol
LogP3.34
Rot. Bonds1

About dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium tetrafluoroborate

dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium tetrafluoroborate (PubChem CID 135050099) has the molecular formula C11H12BF4NOS and a molecular weight of 293.09 g/mol. Its IUPAC name is dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium tetrafluoroborate.

Molecular Properties

Compound Namedimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium tetrafluoroborate
PubChem CID135050099
Molecular FormulaC11H12BF4NOS
Molecular Weight293.09 g/mol
Exact Mass293.07
IUPAC Namedimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium tetrafluoroborate
SMILESC[N+](C)=c1oc(-c2ccccc2)cs1.F[B-](F)(F)F
InChIInChI=1S/C11H12NOS.BF4/c1-12(2)11-13-10(8-14-11)9-6-4-3-5-7-9;2-1(3,4)5/h3-8H,1-2H3;/q+1;-1
InChIKeyAAKJXSIZCLHIDS-UHFFFAOYSA-N
XLogP3.34
TPSA16.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.09
LogP ≤ 53.34
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 dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium tetrafluoroborate?
The IUPAC name of dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium tetrafluoroborate (CID 135050099) is dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium tetrafluoroborate.
What is the SMILES notation for dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium tetrafluoroborate?
The canonical SMILES for dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium tetrafluoroborate is C[N+](C)=c1oc(-c2ccccc2)cs1.F[B-](F)(F)F.
What is the InChIKey of dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium tetrafluoroborate?
The InChIKey is AAKJXSIZCLHIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12NOS.BF4/c1-12(2)11-13-10(8-14-11)9-6-4-3-5-7-9;2-1(3,4)5/h3-8H,1-2H3;/q+1;-1.
What are the key properties of dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium tetrafluoroborate?
dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium tetrafluoroborate has a molecular weight of 293.09 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium tetrafluoroborate is sourced from PubChem (CID 135050099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).