2-phenylsulfanyl-3-piperidin-1-ium-1-ylpropanoic acid;2,2,2-trifluoroacetate

C16H20F3NO4S — CID 10926977

IUPAC2-phenylsulfanyl-3-piperidin-1-ium-1-ylpropanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)C(C[NH+]1CCCCC1)Sc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H19NO2S.C2HF3O2/c16-14(17)13(11-15-9-5-2-6-10-15)18-12-7-3-1-4-8-12;3-2(4,5)1(6)7/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,17);(H,6,7)
InChIKeyCEHRQEQYGAENLE-UHFFFAOYSA-N
MW379.40 g/mol
LogP0.60
Rot. Bonds5

About 2-phenylsulfanyl-3-piperidin-1-ium-1-ylpropanoic acid;2,2,2-trifluoroacetate

2-phenylsulfanyl-3-piperidin-1-ium-1-ylpropanoic acid;2,2,2-trifluoroacetate (PubChem CID 10926977) has the molecular formula C16H20F3NO4S and a molecular weight of 379.40 g/mol. Its IUPAC name is 2-phenylsulfanyl-3-piperidin-1-ium-1-ylpropanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-phenylsulfanyl-3-piperidin-1-ium-1-ylpropanoic acid;2,2,2-trifluoroacetate
PubChem CID10926977
Molecular FormulaC16H20F3NO4S
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC Name2-phenylsulfanyl-3-piperidin-1-ium-1-ylpropanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)C(C[NH+]1CCCCC1)Sc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H19NO2S.C2HF3O2/c16-14(17)13(11-15-9-5-2-6-10-15)18-12-7-3-1-4-8-12;3-2(4,5)1(6)7/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,17);(H,6,7)
InChIKeyCEHRQEQYGAENLE-UHFFFAOYSA-N
XLogP0.60
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Fluorophenyl)sulfinylpiperidine;2,2,2-trifluoroacetic acid
CID 11544657
4-[2-(4-Fluorophenyl)sulfonylethyl]piperidine;3,3,3-trifluoropropanoic acid
CID 70157054
4-Phenylsulfanylpiperidine;2,2,2-trifluoroacetic acid
CID 161440563
3-[4-(3,5-Difluorophenyl)sulfanylpiperidin-1-yl]propanoic acid
CID 177337674
3-[3-(3,4-Difluorophenyl)sulfanylpropanoylamino]propanoic acid
CID 43354681
3-[[2-(3,4-Difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 43354842
3-[[2-(2,4-Difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 43354846
3-[2-(4-Fluorophenyl)sulfanylethylamino]propanoic acid
CID 43466393
3-[2-(2-Fluorophenyl)sulfanylethylamino]propanoic acid
CID 43466638
3-[4-[2-(4-Fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid
CID 43522365
3-[4-[2-(2-Fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid
CID 43522419
1-[2-(2-Fluorophenyl)sulfanylethyl]piperazine-2-carboxylic acid
CID 65630098

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-3-piperidin-1-ium-1-ylpropanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 2-phenylsulfanyl-3-piperidin-1-ium-1-ylpropanoic acid;2,2,2-trifluoroacetate (CID 10926977) is 2-phenylsulfanyl-3-piperidin-1-ium-1-ylpropanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-phenylsulfanyl-3-piperidin-1-ium-1-ylpropanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 2-phenylsulfanyl-3-piperidin-1-ium-1-ylpropanoic acid;2,2,2-trifluoroacetate is O=C(O)C(C[NH+]1CCCCC1)Sc1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-phenylsulfanyl-3-piperidin-1-ium-1-ylpropanoic acid;2,2,2-trifluoroacetate?
The InChIKey is CEHRQEQYGAENLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S.C2HF3O2/c16-14(17)13(11-15-9-5-2-6-10-15)18-12-7-3-1-4-8-12;3-2(4,5)1(6)7/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,17);(H,6,7).
What are the key properties of 2-phenylsulfanyl-3-piperidin-1-ium-1-ylpropanoic acid;2,2,2-trifluoroacetate?
2-phenylsulfanyl-3-piperidin-1-ium-1-ylpropanoic acid;2,2,2-trifluoroacetate has a molecular weight of 379.40 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-3-piperidin-1-ium-1-ylpropanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 10926977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).