2-morpholin-4-ium-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate

C14H19FNO3S+ — CID 2469420

IUPAC2-morpholin-4-ium-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate
SMILESO=C(CSc1ccc(F)cc1)OCC[NH+]1CCOCC1
InChIInChI=1S/C14H18FNO3S/c15-12-1-3-13(4-2-12)20-11-14(17)19-10-7-16-5-8-18-9-6-16/h1-4H,5-11H2/p+1
InChIKeyVPHAPAQXJAXTAO-UHFFFAOYSA-O
MW300.37 g/mol
LogP0.38
Rot. Bonds6

About 2-morpholin-4-ium-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate

2-morpholin-4-ium-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate (PubChem CID 2469420) has the molecular formula C14H19FNO3S+ and a molecular weight of 300.37 g/mol. Its IUPAC name is 2-morpholin-4-ium-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name2-morpholin-4-ium-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate
PubChem CID2469420
Molecular FormulaC14H19FNO3S+
Molecular Weight300.37 g/mol
Exact Mass300.11
IUPAC Name2-morpholin-4-ium-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate
SMILESO=C(CSc1ccc(F)cc1)OCC[NH+]1CCOCC1
InChIInChI=1S/C14H18FNO3S/c15-12-1-3-13(4-2-12)20-11-14(17)19-10-7-16-5-8-18-9-6-16/h1-4H,5-11H2/p+1
InChIKeyVPHAPAQXJAXTAO-UHFFFAOYSA-O
XLogP0.38
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ium-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate?
The IUPAC name of 2-morpholin-4-ium-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate (CID 2469420) is 2-morpholin-4-ium-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate.
What is the SMILES notation for 2-morpholin-4-ium-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate?
The canonical SMILES for 2-morpholin-4-ium-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate is O=C(CSc1ccc(F)cc1)OCC[NH+]1CCOCC1.
What is the InChIKey of 2-morpholin-4-ium-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate?
The InChIKey is VPHAPAQXJAXTAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18FNO3S/c15-12-1-3-13(4-2-12)20-11-14(17)19-10-7-16-5-8-18-9-6-16/h1-4H,5-11H2/p+1.
What are the key properties of 2-morpholin-4-ium-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate?
2-morpholin-4-ium-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate has a molecular weight of 300.37 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ium-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 2469420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).