[(E)-2-(dimethylamino)ethenyl]-ethyl-methylsulfanium tetrafluoroborate

C7H16BF4NS — CID 12635179

IUPAC[(E)-2-(dimethylamino)ethenyl]-ethyl-methylsulfanium tetrafluoroborate
SMILESCC[S+](C)/C=C/N(C)C.F[B-](F)(F)F
InChIInChI=1S/C7H16NS.BF4/c1-5-9(4)7-6-8(2)3;2-1(3,4)5/h6-7H,5H2,1-4H3;/q+1;-1/b7-6+;
InChIKeyLGFKCRFUBZQIKH-UHDJGPCESA-N
MW233.08 g/mol
LogP2.59
Rot. Bonds3

About [(E)-2-(dimethylamino)ethenyl]-ethyl-methylsulfanium tetrafluoroborate

[(E)-2-(dimethylamino)ethenyl]-ethyl-methylsulfanium tetrafluoroborate (PubChem CID 12635179) has the molecular formula C7H16BF4NS and a molecular weight of 233.08 g/mol. Its IUPAC name is [(E)-2-(dimethylamino)ethenyl]-ethyl-methylsulfanium tetrafluoroborate.

Molecular Properties

Compound Name[(E)-2-(dimethylamino)ethenyl]-ethyl-methylsulfanium tetrafluoroborate
PubChem CID12635179
Molecular FormulaC7H16BF4NS
Molecular Weight233.08 g/mol
Exact Mass233.10
IUPAC Name[(E)-2-(dimethylamino)ethenyl]-ethyl-methylsulfanium tetrafluoroborate
SMILESCC[S+](C)/C=C/N(C)C.F[B-](F)(F)F
InChIInChI=1S/C7H16NS.BF4/c1-5-9(4)7-6-8(2)3;2-1(3,4)5/h6-7H,5H2,1-4H3;/q+1;-1/b7-6+;
InChIKeyLGFKCRFUBZQIKH-UHDJGPCESA-N
XLogP2.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.08
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

[(E)-2-dimethylsulfonioethenyl]-triethylazanium ditetrafluoroborate
CID 134879555
[(E)-2-(dimethylamino)ethenyl]-ethyl-methylsulfanium
CID 12635180

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(dimethylamino)ethenyl]-ethyl-methylsulfanium tetrafluoroborate?
The IUPAC name of [(E)-2-(dimethylamino)ethenyl]-ethyl-methylsulfanium tetrafluoroborate (CID 12635179) is [(E)-2-(dimethylamino)ethenyl]-ethyl-methylsulfanium tetrafluoroborate.
What is the SMILES notation for [(E)-2-(dimethylamino)ethenyl]-ethyl-methylsulfanium tetrafluoroborate?
The canonical SMILES for [(E)-2-(dimethylamino)ethenyl]-ethyl-methylsulfanium tetrafluoroborate is CC[S+](C)/C=C/N(C)C.F[B-](F)(F)F.
What is the InChIKey of [(E)-2-(dimethylamino)ethenyl]-ethyl-methylsulfanium tetrafluoroborate?
The InChIKey is LGFKCRFUBZQIKH-UHDJGPCESA-N. The full InChI is InChI=1S/C7H16NS.BF4/c1-5-9(4)7-6-8(2)3;2-1(3,4)5/h6-7H,5H2,1-4H3;/q+1;-1/b7-6+;.
What are the key properties of [(E)-2-(dimethylamino)ethenyl]-ethyl-methylsulfanium tetrafluoroborate?
[(E)-2-(dimethylamino)ethenyl]-ethyl-methylsulfanium tetrafluoroborate has a molecular weight of 233.08 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(dimethylamino)ethenyl]-ethyl-methylsulfanium tetrafluoroborate is sourced from PubChem (CID 12635179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).