[(E)-2-dimethylsulfonioethenyl]-triethylazanium ditetrafluoroborate

C10H23B2F8NS — CID 134879555

IUPAC[(E)-2-dimethylsulfonioethenyl]-triethylazanium ditetrafluoroborate
SMILESCC[N+](/C=C/[S+](C)C)(CC)CC.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C10H23NS.2BF4/c1-6-11(7-2,8-3)9-10-12(4)5;2*2-1(3,4)5/h9-10H,6-8H2,1-5H3;;/q+2;2*-1/b10-9+;;
InChIKeyOTCBGFMNVSAGBL-TTWKNDKESA-N
MW362.98 g/mol
LogP4.81
Rot. Bonds5

About [(E)-2-dimethylsulfonioethenyl]-triethylazanium ditetrafluoroborate

[(E)-2-dimethylsulfonioethenyl]-triethylazanium ditetrafluoroborate (PubChem CID 134879555) has the molecular formula C10H23B2F8NS and a molecular weight of 362.98 g/mol. Its IUPAC name is [(E)-2-dimethylsulfonioethenyl]-triethylazanium ditetrafluoroborate.

Molecular Properties

Compound Name[(E)-2-dimethylsulfonioethenyl]-triethylazanium ditetrafluoroborate
PubChem CID134879555
Molecular FormulaC10H23B2F8NS
Molecular Weight362.98 g/mol
Exact Mass363.16
IUPAC Name[(E)-2-dimethylsulfonioethenyl]-triethylazanium ditetrafluoroborate
SMILESCC[N+](/C=C/[S+](C)C)(CC)CC.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C10H23NS.2BF4/c1-6-11(7-2,8-3)9-10-12(4)5;2*2-1(3,4)5/h9-10H,6-8H2,1-5H3;;/q+2;2*-1/b10-9+;;
InChIKeyOTCBGFMNVSAGBL-TTWKNDKESA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.98
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-dimethylsulfonioethenyl]-triethylazanium ditetrafluoroborate?
The IUPAC name of [(E)-2-dimethylsulfonioethenyl]-triethylazanium ditetrafluoroborate (CID 134879555) is [(E)-2-dimethylsulfonioethenyl]-triethylazanium ditetrafluoroborate.
What is the SMILES notation for [(E)-2-dimethylsulfonioethenyl]-triethylazanium ditetrafluoroborate?
The canonical SMILES for [(E)-2-dimethylsulfonioethenyl]-triethylazanium ditetrafluoroborate is CC[N+](/C=C/[S+](C)C)(CC)CC.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of [(E)-2-dimethylsulfonioethenyl]-triethylazanium ditetrafluoroborate?
The InChIKey is OTCBGFMNVSAGBL-TTWKNDKESA-N. The full InChI is InChI=1S/C10H23NS.2BF4/c1-6-11(7-2,8-3)9-10-12(4)5;2*2-1(3,4)5/h9-10H,6-8H2,1-5H3;;/q+2;2*-1/b10-9+;;.
What are the key properties of [(E)-2-dimethylsulfonioethenyl]-triethylazanium ditetrafluoroborate?
[(E)-2-dimethylsulfonioethenyl]-triethylazanium ditetrafluoroborate has a molecular weight of 362.98 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-dimethylsulfonioethenyl]-triethylazanium ditetrafluoroborate is sourced from PubChem (CID 134879555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).