[(E)-2-ethoxy-2-phenylethenyl]-dimethylsulfanium tetrafluoroborate

C12H17BF4OS — CID 54599062

IUPAC[(E)-2-ethoxy-2-phenylethenyl]-dimethylsulfanium tetrafluoroborate
SMILESCCO/C(=C/[S+](C)C)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C12H17OS.BF4/c1-4-13-12(10-14(2)3)11-8-6-5-7-9-11;2-1(3,4)5/h5-10H,4H2,1-3H3;/q+1;-1/b12-10+;
InChIKeyOMUKQAHDVMKESL-VHPXAQPISA-N
MW296.14 g/mol
LogP4.20
Rot. Bonds4

About [(E)-2-ethoxy-2-phenylethenyl]-dimethylsulfanium tetrafluoroborate

[(E)-2-ethoxy-2-phenylethenyl]-dimethylsulfanium tetrafluoroborate (PubChem CID 54599062) has the molecular formula C12H17BF4OS and a molecular weight of 296.14 g/mol. Its IUPAC name is [(E)-2-ethoxy-2-phenylethenyl]-dimethylsulfanium tetrafluoroborate.

Molecular Properties

Compound Name[(E)-2-ethoxy-2-phenylethenyl]-dimethylsulfanium tetrafluoroborate
PubChem CID54599062
Molecular FormulaC12H17BF4OS
Molecular Weight296.14 g/mol
Exact Mass296.10
IUPAC Name[(E)-2-ethoxy-2-phenylethenyl]-dimethylsulfanium tetrafluoroborate
SMILESCCO/C(=C/[S+](C)C)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C12H17OS.BF4/c1-4-13-12(10-14(2)3)11-8-6-5-7-9-11;2-1(3,4)5/h5-10H,4H2,1-3H3;/q+1;-1/b12-10+;
InChIKeyOMUKQAHDVMKESL-VHPXAQPISA-N
XLogP4.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [(E)-2-ethoxy-2-phenylethenyl]-dimethylsulfanium tetrafluoroborate?
The IUPAC name of [(E)-2-ethoxy-2-phenylethenyl]-dimethylsulfanium tetrafluoroborate (CID 54599062) is [(E)-2-ethoxy-2-phenylethenyl]-dimethylsulfanium tetrafluoroborate.
What is the SMILES notation for [(E)-2-ethoxy-2-phenylethenyl]-dimethylsulfanium tetrafluoroborate?
The canonical SMILES for [(E)-2-ethoxy-2-phenylethenyl]-dimethylsulfanium tetrafluoroborate is CCO/C(=C/[S+](C)C)c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of [(E)-2-ethoxy-2-phenylethenyl]-dimethylsulfanium tetrafluoroborate?
The InChIKey is OMUKQAHDVMKESL-VHPXAQPISA-N. The full InChI is InChI=1S/C12H17OS.BF4/c1-4-13-12(10-14(2)3)11-8-6-5-7-9-11;2-1(3,4)5/h5-10H,4H2,1-3H3;/q+1;-1/b12-10+;.
What are the key properties of [(E)-2-ethoxy-2-phenylethenyl]-dimethylsulfanium tetrafluoroborate?
[(E)-2-ethoxy-2-phenylethenyl]-dimethylsulfanium tetrafluoroborate has a molecular weight of 296.14 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-ethoxy-2-phenylethenyl]-dimethylsulfanium tetrafluoroborate is sourced from PubChem (CID 54599062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).