2-amino-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]propanoic acid

C8H6F4N2O2S — CID 22001835

IUPAC2-amino-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]propanoic acid
SMILESNC(CSc1c(F)c(F)nc(F)c1F)C(=O)O
InChIInChI=1S/C8H6F4N2O2S/c9-3-5(17-1-2(13)8(15)16)4(10)7(12)14-6(3)11/h2H,1,13H2,(H,15,16)
InChIKeySPNDYUXOEBHJCM-UHFFFAOYSA-N
MW270.21 g/mol
LogP1.14
Rot. Bonds4

About 2-amino-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]propanoic acid

2-amino-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]propanoic acid (PubChem CID 22001835) has the molecular formula C8H6F4N2O2S and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-amino-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]propanoic acid
PubChem CID22001835
Molecular FormulaC8H6F4N2O2S
Molecular Weight270.21 g/mol
Exact Mass270.01
IUPAC Name2-amino-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]propanoic acid
SMILESNC(CSc1c(F)c(F)nc(F)c1F)C(=O)O
InChIInChI=1S/C8H6F4N2O2S/c9-3-5(17-1-2(13)8(15)16)4(10)7(12)14-6(3)11/h2H,1,13H2,(H,15,16)
InChIKeySPNDYUXOEBHJCM-UHFFFAOYSA-N
XLogP1.14
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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(2S)-2-amino-3-aminosulfanylpropanoic acid
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(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
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(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
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CID 87090924
CID 87090924
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
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(2S)-2-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
CID 70428933
2-amino-3-(1,3-oxazol-2-ylsulfanyl)propanoic acid
CID 106920713
(2S)-2-amino-3-hydroxy(1,2,3-13C3)propanoic acid
CID 71309922
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]propanoic acid (CID 22001835) is 2-amino-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]propanoic acid is NC(CSc1c(F)c(F)nc(F)c1F)C(=O)O.
What is the InChIKey of 2-amino-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is SPNDYUXOEBHJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4N2O2S/c9-3-5(17-1-2(13)8(15)16)4(10)7(12)14-6(3)11/h2H,1,13H2,(H,15,16).
What are the key properties of 2-amino-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]propanoic acid?
2-amino-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 270.21 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 22001835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).