ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium tetrafluoroborate

C17H27BF4O2S — CID 140759652

IUPACethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium tetrafluoroborate
SMILESCC[S+](C(C)C)C(CCCC(=O)OC)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C17H27O2S.BF4/c1-5-20(14(2)3)16(12-9-13-17(18)19-4)15-10-7-6-8-11-15;2-1(3,4)5/h6-8,10-11,14,16H,5,9,12-13H2,1-4H3;/q+1;-1
InChIKeyLVXVIHNJJRIUFR-UHFFFAOYSA-N
MW382.27 g/mol
LogP5.42
Rot. Bonds8

About ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium tetrafluoroborate

ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium tetrafluoroborate (PubChem CID 140759652) has the molecular formula C17H27BF4O2S and a molecular weight of 382.27 g/mol. Its IUPAC name is ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium tetrafluoroborate.

Molecular Properties

Compound Nameethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium tetrafluoroborate
PubChem CID140759652
Molecular FormulaC17H27BF4O2S
Molecular Weight382.27 g/mol
Exact Mass382.18
IUPAC Nameethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium tetrafluoroborate
SMILESCC[S+](C(C)C)C(CCCC(=O)OC)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C17H27O2S.BF4/c1-5-20(14(2)3)16(12-9-13-17(18)19-4)15-10-7-6-8-11-15;2-1(3,4)5/h6-8,10-11,14,16H,5,9,12-13H2,1-4H3;/q+1;-1
InChIKeyLVXVIHNJJRIUFR-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.27
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium tetrafluoroborate?
The IUPAC name of ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium tetrafluoroborate (CID 140759652) is ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium tetrafluoroborate.
What is the SMILES notation for ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium tetrafluoroborate?
The canonical SMILES for ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium tetrafluoroborate is CC[S+](C(C)C)C(CCCC(=O)OC)c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium tetrafluoroborate?
The InChIKey is LVXVIHNJJRIUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27O2S.BF4/c1-5-20(14(2)3)16(12-9-13-17(18)19-4)15-10-7-6-8-11-15;2-1(3,4)5/h6-8,10-11,14,16H,5,9,12-13H2,1-4H3;/q+1;-1.
What are the key properties of ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium tetrafluoroborate?
ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium tetrafluoroborate has a molecular weight of 382.27 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium tetrafluoroborate is sourced from PubChem (CID 140759652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).